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[ CAS No. 36314-97-3 ] {[proInfo.proName]}

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Chemical Structure| 36314-97-3
Chemical Structure| 36314-97-3
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Quality Control of [ 36314-97-3 ]

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Product Details of [ 36314-97-3 ]

CAS No. :36314-97-3 MDL No. :MFCD00030784
Formula : C10H8ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :FIPBRZXDWSODDX-UHFFFAOYSA-N
M.W : 205.64 Pubchem ID :240802
Synonyms :

Calculated chemistry of [ 36314-97-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.88
TPSA : 51.8 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.117 mg/ml ; 0.000568 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.126 mg/ml ; 0.000613 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.43
Solubility : 0.00761 mg/ml ; 0.000037 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 36314-97-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 36314-97-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 36314-97-3 ]

[ 36314-97-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 36314-97-3 ]
  • 5-amino-2-(2-furyl)-7-phenyl[1,2,4]triazolo[1,5-c]pyrimidine [ No CAS ]
  • 2
  • [ 36314-97-3 ]
  • [ 78222-48-7 ]
  • 3
  • [ 36314-97-3 ]
  • [ 78222-46-5 ]
  • 4
  • [ 36314-97-3 ]
  • 2-amino-1-hydroxy-6-phenyl-4-pyrimidinone hydrochloride [ No CAS ]
  • 5
  • C11H8Cl2N2S [ No CAS ]
  • [ 36314-97-3 ]
  • [ 569658-29-3 ]
YieldReaction ConditionsOperation in experiment
40% With hydrogenchloride; In water; at 70℃; Examples 19-22; Using the following general method, Examples 19-22 were prepared; A suspension of Intermediate A (1.0 mmol), Intermediate B (1.0 mmol), and HCl (0.1 mL) in H2O (1.0 mL) was heated to 70 C. in a 5 mL reaction vial overnight. The reaction mixture was diluted with MeOH, treated with saturated NaHCO3, coated on silica and purified by MPLC (Biotage) with 5% MeOH in CH2Cl2.; Example 19; Preparation of N-(2-amino-6-phenyl-4-pyrimidinyl)-N-[3,5-dichloro-4-(4-pyridinylsulfanyl)phenyl]amine; Prepared in 40% yield from A17 and B14: TLC (4% MeOH in CH2Cl2) Rf 0.42; MS (ES) 440 [M+H]+; 1H-NMR (DMSO-d6) delta6.53 (s, 1H), 6.67 (bs, 2H), 6.94 (d, J=6.1 Hz, 2H), 7.47-7.51 (m, 3H), 7.93-7.96 (m, 2H), 8.18 (s, 2H), 8.36 (d, J=5.7 Hz, 2H), 9.88 (bs, 1H).
  • 6
  • [ 850250-63-4 ]
  • [ 36314-97-3 ]
  • N4-{4-[(2-ethylpyridin-4-yl)oxy]phenyl}-6-phenyl-pyrimidine-2,4-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% Example 1: Preparation of N-{4-[(2-ethylpyridin-4-yl) oxy] phenyl}-6-phenyl- pyrimidine-2,4-diamine Chloropyrimidine 1A (75 mg, 0.35 mmol) and aniline 2A (72 mg, 0.35 mmol) were suspended in water (2 mL) containing concentrated hydrochloric acid (0.1 mL) and stirred at 100 C for 17 h. After cooling to rt, the mixture was neutralized with 1 N aqueous sodium hydroxide and stirred for 20 min. The precipitate was collected by filtration and purified by silica gel column chromatography (0-5% methanol-methylene chloride) to afford 43 mg (32%) of the title compound as a yellow solid. 1H NMR (DMSO-d6) 8 9.34 (s, 1H), 8. 31 (d, 5.7 Hz, 1H), 7.91-7. 93 (m, 2H), 7.86 (d, J = 8. 8 Hz, 2H), 7.45-7. 47 (m, 3H), 7.07-7. 09 (m, 2H), 6.76 (d, J = 2.3 Hz, 1H), 6.68 (dd, J = 5.6 Hz, 1.3 Hz, 1H), 6.49 (s, 1H), 6.37 (b, 2H), 2.69 (q, J = 7.6 Hz, 2H), 1.19 (t, J = 7.4 Hz, 3H), MS ES 384 (M+H) +, calcd 384, RT = 1.87 min; TLC (5/95 v/v methanol-methylene chloride) Rf= 0.41. The reaction mixture can also be purified by preparative HPLC using an elution gradient from 15% to 85 % acetonitrile in water containing 0.1 % TFA over 15 min with Phenomenex Luna 5 ; j. CIS 150 x 30 mm column to provide the title compound as its TFA salt.
32% Chloropyrimidine IA (75 mg, 0.35 mmol) and aniline 2A (72 mg, 0.35 mmol) were suspended in water (2 mL) containing concentrated hydrochloric acid (0.1 mL) and stirred at 100 0C for 17 h. After cooling to rt, the mixture was neutralized with 1 N aqueous sodium hydroxide and stirred for 20 min. The precipitate was collected by filtration and purified by silica gel column chromatography (0-5% methanol-methylene chloride) to afford 43 mg (32%) of the title compound as a yellow solid. 1H NMR (DMSO-J6) delta 9.34 (s, IH), 8.31 (d, 5.7 Hz, IH), 7.91-7.93 (m, 2H), 7.86 (d, J = 8.8 Hz, 2H), 7.45-7.47 (m, 3H), 7.07-7.09 (m, 2H), 6.76 (d, J = 2.3 Hz, IH), 6.68 (dd, J = 5.6 Hz, 1.3 Hz, IH), 6.49 (s, IH), 6.37 (b, 2H), 2.69 (q, J = 7.6 Hz, 2H), 1.19 (t, J = 7.4 Hz, 3H), MS ES 384 (M+H)+, calcd 384, RT = 1.87 min; TLC (5/95 v/v methanol-methylene chloride) Rf= 0.41. The reaction mixture can also be purified by preparative HPLC using an elution gradient from 15% to 85 % EPO <DP n="53"/>acetonitrile in water containing 0.1 % TFA over 15 min with Phenomenex Luna 5 mu C18 150 x 30 mm column to provide the title compound as its TFA salt.By dissolving the title compound in an appropriate solvent such as MeOH or dioxane, addition of either 1 N HCl or 1 N methanesulfonic acid, and filtration, the corresponding HCl or methanesulfonate salt is isolated.
  • 7
  • [ 850250-66-7 ]
  • [ 36314-97-3 ]
  • 4-[4-(2-amino-6-phenylpyrimidin-4-ylamino)phenoxy]pyridine-2-carboxylic acid (2-hydroxyethyl)amide [ No CAS ]
YieldReaction ConditionsOperation in experiment
44% Example 45: Preparation of 4- [4- (2-Amino-6-phenylpyrimidin-4- ylamino) phenoxy] pyridine-2-carboxylic acid (2-hydroxyethyl) amide; Chloropyrimidine 1A (0.2 g, 0.97 mmol) and Intermediate 2N (0.38 g, 0.97 mmol), were suspended in n-butanol (5 mL) and heated at 80 C for 12 h. LC-MS indicated that the reaction was complete. KF was then added to the reaction mixture and heating was continued at 80 C for 5 h. The solvent was removed by rotary evaporation, and the residue was treated with 10% sodium carbonate and extracted with EtOAc (20 mL x 3). The organic extracts were combined, washed with water and brine, dried over magnesium sulfate, and evaporated to afford a solid that was washed with methanol to give pure product, 0.19 g (44%).'H NMR (DMSO-d6) 8 9.36 (s, 1H), 8. 62 (t, 1H), 8.45 (d, 1H), 7. 88 (m, 4H), 7.47 (m, 3H), 7.38 (d, 1H), 7.11 (m, 3H), 6.45 (s, 1H), 6.34 (s, 2H), 3.49 (t, 2H), 3.36 (t, 2H); MS ES 443 (M+H) + calcd 443.
  • 8
  • [ 56741-94-7 ]
  • [ 36314-97-3 ]
YieldReaction ConditionsOperation in experiment
43% With trichlorophosphate; for 1h;Heating / reflux; Intermediate 1A : Preparation of 4-chloro-6-phenylpyrimidin-2-amine; A suspension of guanidine carbonate (3.60 g, 20 mmol) in ethanol (120 mL) and toluene (20 mL) was refluxed under nitrogen for 1 h, during which time about 50 mL of solvent was removed by distillation. After the mixture was cooled to 45 C, ethyl 3-oxo-3- phenylpropanoate (7.68 g, 40 mmol) was added and the solution was heated at reflux overnight. The desired product precipitated as a white solid during the reaction. Water (50 mL) was added to the reaction and the mixture was refluxed for an additional 30 min. After cooling to rt, the mixture was neutralized with 1N HC1 and placed in the refrigerator for 6 h. The solid was filtered, washed with water followed by ether and dried at 60 C under vacuum to give the product as white solid (6.45 g, 86%). MS ES: 188 (M+H) +, calcd 188; RT = 0.91 min; TLC (CH2C12/2M NH3 in MeOH 95/5) Rf = 0.10. A mixture of the above product (6.0 g, 32 mmol) and POC13 (100 mL) was heated at reflux for 1 h. The majority of the POC13 was removed in vacuo and the residue was diluted with EtOAc and poured over an ice/saturated NaHC03 solution. The aqueous layer was extracted with EtOAc and the combined organic layers were washed with brine, dried (Na2SO4), and concentrated. The crude organic concentrate was re-crystallized from EtOAc/ether to give the product 1A as an off-white powder (2. 8 g, 43%). MS ES: 206 (M+H) +, calcd 206; RT = 2.49 min; TLC (CH2C12/2M NH3 in MeOH 95/5) Rf = 0.72. (Reference 1: H. L. Skulnick, S. D. Weed, E. E. Edison, H. E. Renis, W. Wierenga, and D. A. Stringfellow, J ; Med. Cllem. 1985, 28,1854-1869).
3.49 g (86%) With ammonium hydroxide; In ice-water; trichlorophosphate; b 4-Chloro-6-phenyl-pyrimidin-2-ylamine A stirred suspension of 3.69 g (19.7 mmol) 2-amino-6-phenyl-3H-pyrimidin-4-one in 4.5 ml (49.2 mmol) phosphorus oxychloride was heated at reflux for 2 h. The reaction mixture was then cooled to about 70 C. and poured cautiously onto 20 ml rapidly stirred ice-water. The mixture was briefly warmed to room temperature and then was recooled to 0 C. 100 ml 25% ammonium hydroxide solution was added and the resulting crystals were collected by filtration and washed with ice-cold water and then with a little ether to afford 3.49 g (86%) 4-chloro-6-phenyl-pyrimidin-2-ylamine as a pale yellow crystalline solid. EI-MS m/e (%): 207 (M{37Cl}+, 35), 206 ([M{37Cl}-H]+, 30)., 205 (M{35Cl}+, 100), 204 ([M{35Cl}-H]+, 56), 170 ([M-Cl]+, 35), 128 (([M-C6H5]+, 85).
With trichlorophosphate; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; water; Example 1 Synthesis of 4-chloro-6-phenyl-2-pyrimidinamine; 2-amino-4-chloro-6-phenylpyrimidine To 10.0 g (53 mM) of 6-phenylisocytosine is added 80 ml of phosphorus oxychloride. The mixture is heated to reflux, and refluxed until solution is complete (about 30 minutes). The solution is then cooled and evaporated to dryness under vacuum at 45 C. The resulting oil is poured into 300 ml of ice water, with vigorous stirring, and the remaining oil washed into the aqueous mixture with additional 100 ml of water. The entire aqueous mixture is neutralized to pH 8 with concentrated ammonium hydroxide, filtered, and solids washed well with water until water wash is neutral. Dry at 60 in a vacuum oven to yield 9.2 g of 4-chloro-6-phenyl-2-pyrimidinamine.
  • 9
  • [ 850250-66-7 ]
  • [ 36314-97-3 ]
  • C27H30N6O3Si [ No CAS ]
YieldReaction ConditionsOperation in experiment
In butan-1-ol; at 80℃; for 12h; Chloropyrimidine IA (0.2 g, 0.97 mmol) and Intermediate 2N (0.38 g, 0.97 mmol), were suspended in n-butanol (5 niL) and heated at 80 0C for 12 h. LC-MS indicated that the reaction was complete. KP was then added to the reaction mixture and heating was continued at 80 0C for 5 h. The solvent was removed by rotary evaporation, and the residue was treated with 10% sodium carbonate and extracted with EtOAc (20 mL x 3). The organic extracts were combined, washed with water and brine, dried over magnesium sulfate, and evaporated to afford a solid that was washed with methanol to give pure product, 0.19 g (44%). 1H NMR (DMSO-J6) delta 9.36 (s, IH), 8.62 (t, IH), 8.45 (d, IH), 7.88 (m, 4H), 7.47 (m, 3H), 7.38 (d, IH), 7.11 (m, 3H), 6.45 (s, IH), 6.34 (s, 2H), 3.49 (t, 2H), 3.36 (t, 2H); MS ES 443 (M+H)+ calcd 443.
  • 10
  • [ 871240-11-8 ]
  • [ 36314-97-3 ]
  • 6-phenyl-N4-(4-[2-(trifluoromethyl)pyrimidin-4-yl]oxy}phenyl)pyrimidine-2,4-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% 4-[2-(trifluoromethyl)pyrimidin-4-yl]oxy}aniline (1.0 g, 3.9 mmol) and 4-chloro-6- phenylpyrimidin-2-amine (806 mg, 3.9 mol) were suspended in water (39 mL) and isopropanol (13 mL) and the mixture was heated at 95 0C for 17 h. After cooling to rt, the mixture was neutralized with 1 N aqueous sodium hydroxide and stirred for 20 min. The precipitate were collected by filtration to afford 6-phenyl-N4-(4-[2- (trifluoromethyl)pyrimidm-4-yl]oxy}phenyl)pyrimidine-2,4-diamine (1.2 g, 72%) as a yellow solid. 1H NMR (DMSO-J6) delta 9.35 (s, IH), 8.85 (d, IH), 7.85-7.91 (m, 4H), 7.42- EPO <DP n="91"/>7.47 (m, 3H), 7.30 (d, IH), 7.18 (d, 2H), 6.48 (s, IH), 6.38 (brs, 2H); MS ES 425 (M+H)+, calcd 425, RT = 2.53 min.
  • 11
  • [ 56741-94-7 ]
  • [ 36314-97-3 ]
YieldReaction ConditionsOperation in experiment
43% With trichlorophosphate; for 1h;Heating / reflux; A suspension of guanidine carbonate (3.60 g, 20 mmol) in ethanol (120 mL) and toluene (20 mL) was refluxed under nitrogen for 1 h, during which time about 50 mL of solvent was removed by distillation. After the mixture was cooled to 45 0C, ethyl 3-oxo-3- phenylpropanoate (7.68 g, 40 mmol) was added and the solution was heated at reflux overnight. The desired product precipitated as a white solid during the reaction. Water (50 mL) was added to the reaction and the mixture was refluxed for an additional 30 min. After cooling to rt, the mixture was neutralized with IN HCl and placed in the refrigerator for 6 h. The solid was filtered, washed with water followed by ether and dried at 60 0C under vacuum to give the product as white solid (6.45 g, 86%). MS ES: 188 (M+H)+, calcd 188; RT = 0.91 min; TLC (CH2Cl2/ 2M NH3 in MeOH 95/5) Rf = 0.10.A mixture of the above product (6.0 g, 32 mmol) and POCl3 (100 mL) was heated at reflux for 1 h. The majority of the POCl3 was removed in vacuo and the residue was diluted with EtOAc and poured over an ice/saturated NaHCO3 solution. The aqueous layer was extracted with EtOAc and the combined organic layers were washed with brine, dried (Na2SO4), and concentrated. The crude organic concentrate was re-crystallized from EtO Ac/ether to give the product IA as an off-white powder (2.8 g, 43%). MS ES: 206 (M+H)+, calcd 206; RT = 2.49 min; TLC (CH2Cl2/ 2M NH3 in MeOH 95/5) Rf = 0.72. (Reference 1: H. L. Skulnick, S. D. Weed, E. E. Edison, H. E. Renis, W. Wierenga, and D. A. Stringfellow, J. Med. Chem. 1985, 28, 1854-1869).
With trichlorophosphate;Product distribution / selectivity; The following compounds presented in Examples 2-12 were prepared in accordance with Scheme 1, by a procedure analogous to that disclosed in Example 1, using starting materials with the appropriate substitution.
  • 12
  • [ 371-42-6 ]
  • [ 36314-97-3 ]
  • [ 881193-21-1 ]
YieldReaction ConditionsOperation in experiment
64% In isopropyl alcohol; at 80℃; for 6h; 4-(4-Fluoro-phenylsulfanyl)-6-phenyl-pyrimidin-2-ylamine was prepared from 4-Chloro-6-phenyl-pyrimidin-2-ylaniine (0.5 g, 2.44 mmol) using 4-fluorothiophenol (0.31 mg, 2.44 mmol) in zso-propanol (15 mL) at 800C for 6 hours. Yield: 64%. M.P.: 218-2200C.1H NMR (200 MHz, DMSO-J5): delta 7.94 (d, J= 6.2 Hz, 2H), 7.76 (d, J- 5.4 Hz, 2H), 7.74-7.34 (m5 5H), 6.50 (s, IH). LR: (KBr) 3489, 3246, 1674. MS: m/z (CI) 298 (M+, 100%).
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; ;