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[ CAS No. 1333240-17-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1333240-17-7
Chemical Structure| 1333240-17-7
Structure of 1333240-17-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1333240-17-7 ]

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Product Details of [ 1333240-17-7 ]

CAS No. :1333240-17-7 MDL No. :MFCD21098377
Formula : C6H7ClN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KIIOOCFFMSRIHK-UHFFFAOYSA-N
M.W : 174.59 Pubchem ID :66569546
Synonyms :

Calculated chemistry of [ 1333240-17-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.03
TPSA : 44.24 ?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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.38 mg/ml ; 0.00792 mol/l
Class : Soluble
Log S (Ali) : -1.97
Solubility : 1.85 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.527 mg/ml ; 0.00302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 1333240-17-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1333240-17-7 ]

* 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 [ 1333240-17-7 ]

[ 1333240-17-7 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 1333240-17-7 ]
  • [ 128796-39-4 ]
  • [ 1333240-16-6 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate;(diphenylphosphin)ferrocene; In tetrahydrofuran; water; at 150.0℃; for 0.166667h;Microwave irradiation; 5-Hydroxy-2-(4-trifluoromethyl-phenyI)-3H-pyrimidin-4-one (6)6To a mixture of 0.05 g (0.26 mmol) 4-trifluoromethylphenylboronic acid, 0.02 g (0.009 mmol Pd EN Cat 30, and 0.65 mL 1 M aq Cs2C03, was added a solution of 0.005 g (0.009 mmol) Iota ,Gamma- (bisdiphenylphosphino)ferrocene and 0.03 g (0.17 mmol) 2-chloro-4,5-dimethoxy-pyrirnidine in 1 mL THF, The resulting mixture was heated by microwave to 150 C for 10 minutes. After cooling, the aq layer was removed and the organic phase was filtered and concentrated, To the resulting residue was added 1 mL 33%> HBr in AcOH, and the resulting mixture was heated by microwave to 160 C for 5 min. The resulting solution was diluted with water (2 mL) and loaded onto an SCX column. After washing with MeOH (5 mL), the crude product was eluted off with 2 M ammonia in MeOH. Purification by automated mass-guided HPLC afforded 1 ,7 mg (4%) 5-hydroxy-2-(4-trifluoromethyl-phenyl)-3H- pyrimidin-4-one. 'H NMR (499 MHz, DMSO-de ): delta 9.85 (br s, 1 H); 8.22 (d, J = 7.93 Hz, 2 H); 7.85 (d, J = 8.12 Hz, 2 H); 7.63 (br s, 1 H). High resolution mass spec (FT/ICR) calc (M+H)+ - 257.0533 found 257.0532.
  • 2
  • [ 67-56-1 ]
  • [ 19646-07-2 ]
  • [ 1333240-17-7 ]
YieldReaction ConditionsOperation in experiment
73% With potassium carbonate; at 20.0℃; for 19.0h; a. Preparation of Compound 2-Chloro-4,5-dimethoxypyrimidine 2,4-Dichloro-5-methoxypyrimidine (2.37 g, 13.2 mmol) and K2C03 (1.8 g, 13.2 mmol) were dissolved in MeOH (50 mL) and stirred for 19 hours at room temperature. The solvent was removed under reduced pressure. The resulting residue was dissolved in EtOAc and washed with distilled water followed by brine. The organic layer was dried over Na2S04 and concentrated. It was then flash chromatographed on silica gel eluting with 0 to 20% EtOAc/Hexane to give 2-chloro-4,5-dimethoxypyrimidine as a white solid (1.70 g, 73%); m.p.65-67 C; NMR (400 MHz, CDC13) delta 7.84 (s, 1H), 4.03 (s, 3H), 3.88 (s, 3H); 13C NMR (100 MHz, CDC13) delta 161.2, 150.0, 141.7, 138.2, 56.6, 55.0.
With potassium carbonate; at 20.0℃; for 24.0h; 2-Chloro-4,5-dimethoxy-pyrimidine To a solution of 10 g (55.9 mmol) 2,4-dich.oro-5-methoxy-pyrimidine in 200 mL MeOH was added 7.7 g (55.9 mmo.) K2CO3. The reaction mixture was stirred at room temperature for 24 h, then the volatiles were removed in vacuo. The residue was diluted with EtOAc (200 mL) and water (100 mL). The organic layer was separated, dried (Na2S04), and evaporated affording 9,0 g (92%) 2-chioro-4,5- dimethoxy-pyrimidine as a fluffy white solid which was used in subsequent steps without further purification. LCMS [M+H]+ =175.0.
  • 3
  • [ 1333240-17-7 ]
  • [ 1581767-51-2 ]
  • 6
  • [ 1333240-17-7 ]
  • [ 126747-14-6 ]
  • [ 1581767-52-3 ]
YieldReaction ConditionsOperation in experiment
74% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; for 4.0h;Reflux; Inert atmosphere; a. Preparation of Compound 4-(4,5-dimethoxypyrimidin-2-yl)benzonitrile 2-Chloro-4,5-dimethoxypyrimidine (100 mg, 0.57 mmol), (4-cyanophenyl)boronic acid (126 mg, 0.86 mmol), Pd(PPh3)4 (66 mg, 0.06 mmol) and Na2C03(182 mg, 1.72 mmol) were dissolved in a mixture of dioxane (9 mL) and water (3 mL). The air was evacuated and replaced with N2. Then, the reaction mixture was refluxed for 4 hours. After the reaction was completed, it was cooled to room temperature and it was diluted with EtOAc and washed with sat. NH4CI followed by brine. The organic layer was dried over Na2S04 and concentrated in vacuo and the resulting residue was flash chromatographed on silica gel eluting with 0 to 20 % EtOAc/hexaiie. This afforded 4-(4,5-dimethoxypyrimidin-2-yl)benzonitrile as a white solid (69 mg, 74%); m.p.170-172 C; 1H NMR (400 MHz, CDC13) delta 8.49 (d, J= 9 Hz, 2H), 8.18 (s, 1H), 7.76 (d, J = 9 Hz, 2H), 4.20 (s, 3H), 4.02 (s, 3H); ,3C NMR (100 MHz, CDC13) delta 159.8, 154.0, 141.8, 141.5, 137.0, 132.3, 128.0, 119.0, 113.0, 56.4, 54.2.
  • 7
  • [ 1333240-17-7 ]
  • [ 150255-96-2 ]
  • [ 1581767-54-5 ]
YieldReaction ConditionsOperation in experiment
100% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; for 5.0h;Reflux; Inert atmosphere; a. Preparation of Compound 3-(4,5-Dimethoxypyrimidin-2-yl)benzonitrile 2-Chloro-4,5-dimethoxypyrimidine (100 mg, 0.57 mmol), (3-cyanophenyl)boronic acid (126 mg, 0.86 mmol), Pd(PPh3)4 (66 mg, 0.06 mmol) and Na2C03(182 mg, 1.72 mmol) were dissolved in a mixture of dioxane (9 mL) and water (3 mL). The air was evacuated and replaced with N2. Then, the reaction mixture was refluxed for 5 hours. After the reaction was completed, it was cooled to room temperature and it was diluted with EtOAc and washed with sat. NH4CI followed by brine. The organic layer was dried over Na2S04 and concentrated in vacuo and the resulting residue was flash chromatographed on silica gel eluting with 0 to 20% EtOAc/Hexane. This afforded 3-(4,5-dimethoxypyrimidin-2-yl)benzonitrile as a white solid (138 mg, 100%); m.p.134-136 C; H NMR (400 MHz, CDC13) delta 8.61 (s, 1H), 8.54 (d, J= 8 Hz, 1H), 8.09 (s, 1H), 7.65 (d, J= 8 Hz, 1H), 7.51 (t, J= 8 Hz, 1H), 4.13 (s, 3H), 3.95 (s, 3H); 13C NMR (100 MHz, CDC13) 6 159.8, 153.6, 141.7, 138.5, 137.0, 132.8, 131.6, 131.3, 129.2, 1 18.9, 1 12.6, 56.4, 54.2
  • 8
  • [ 1333240-17-7 ]
  • [ 1765-93-1 ]
  • [ 1581767-50-1 ]
YieldReaction ConditionsOperation in experiment
77% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; for 5.0h;Reflux; Inert atmosphere; b. Preparation of Compound 2-(4-Fluorophenyl)-4,5-dimethoxypyrimidine 2-Chloro-4,5-dimethoxypyrimidine (500 mg, 2.86 mmol), (4-fluorophenyl)boronic acid (601 mg, 4.30 mmol), Pd(PPh3)4 (330 mg, 0.29 mmol) and Na2CO3(910 mg, 8.59 mmol) were dissolved in a mixture of dioxane (12 mL) and water (4 niL). The air was evacuated and replaced with N2. Then, the reaction mixture was refluxed for 5 hours. After the reaction was completed, it was cooled to room temperature and it was diluted with EtOAc and washed with sat. NH4CI followed by brine. The organic layer was dried over Na2S04 and concentrated under reduced pressure and the resulting residue was flash chromatographed on silica gel eluting with 0 to 10% EtOAc/Hexane. This afforded 2-(4-fluorophenyl)-4,5-dimethoxypyrimidine as a white solid (123 mg, 77%); m.p.l 14-116 C; LH NMR (400 MHz, CDC13) delta 8.37 (dd, J= 9 Hz, J= 6 Hz, 2H), 8.12 (s, 1H), 7.16 - 7. 12 (m, 2H), 4.17 (s, 3H), 3.98 (s, 3H); 13C NMR (100 MHz, CDCI3) delta 163.1 (JQF= 248 Hz), 159.7, 155.3, 141.0, 137.2, 133.6 (JCIF= 3 Hz), 129.6 (J F= 8 Hz), 115.3 (JC,F= 22 Hz), 56.4, 54.0; 19F NMR (376 MHz, CDC13) delta -11 1.9.
  • 9
  • [ 1333240-17-7 ]
  • 2-(3-fluorophenyl)-5-methoxypyrimidin-4(3H)-one [ No CAS ]
  • 10
  • [ 1333240-17-7 ]
  • 2-(2-fluorophenyl)-5-methoxypyrimidin-4(3H)-one [ No CAS ]
  • 11
  • [ 1333240-17-7 ]
  • 2-(4-biphenyl)-5-methoxypyrimidin-4(3H)-one [ No CAS ]
  • 12
  • [ 1333240-17-7 ]
  • 2-(3-biphenyl)-5-methoxypyrimidin-4(3H)-one [ No CAS ]
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