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[ CAS No. 51421-99-9 ] {[proInfo.proName]}

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Chemical Structure| 51421-99-9
Chemical Structure| 51421-99-9
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Quality Control of [ 51421-99-9 ]

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Product Details of [ 51421-99-9 ]

CAS No. :51421-99-9 MDL No. :MFCD09025734
Formula : C5H5ClN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :XCAMEGPUILTZSU-UHFFFAOYSA-N
M.W : 144.56 Pubchem ID :575230
Synonyms :

Calculated chemistry of [ 51421-99-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.53
TPSA : 35.01 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.18 mg/ml ; 0.00813 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.23 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.612 mg/ml ; 0.00424 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 51421-99-9 ]

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

Application In Synthesis of [ 51421-99-9 ]

* 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 [ 51421-99-9 ]

[ 51421-99-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 3934-20-1 ]
  • [ 124-41-4 ]
  • [ 22536-63-6 ]
  • [ 51421-99-9 ]
  • 3
  • [ 128796-39-4 ]
  • [ 51421-99-9 ]
  • [ 1159816-20-2 ]
YieldReaction ConditionsOperation in experiment
22% a) 4-(4-(Trifluoromethyl)phenyl)pyrimidin-2(1H)-one (CAS Registry Number 1159816-20-2) A suspension of <strong>[51421-99-9]4-chloro-2-methoxypyrimidine</strong> (500 mg, 3.47 mmol), 4-(trifluoromethyl)phenylboronic acid (788 mg, 4.17 mmol), PdCl2(dppf) (283 mg, 0.347 mmol) and K2CO3 (958 mg, 6.94 mmol) in DMSO (10 mL) was degassed under reduced pressure for 45 min. The suspension was put under N2 and stirred at 95 C. for 20 h. The suspension was cooled, H2O was added and the suspension was filtered to afford a light colored solid. Flash chromatography on silica gel (hexanes/(1:1 EtOAc/hexanes), 100:0 to 0:100) afforded a white solid. The white solid was diluted with concentrated HCl solution (10 mL) and stirred at reflux for 4 h. The reaction was cooled, and the solution was neutralized with saturated NaHCO3 solution. The resulting suspension was filtered to afford 185 mg (22%) of the title compound as a white solid: ESI MS m/z 241 [M+H]+.
  • 4
  • [ 6783-05-7 ]
  • [ 51421-99-9 ]
  • [ 1260494-66-3 ]
YieldReaction ConditionsOperation in experiment
96% With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In dimethyl sulfoxide; at 95℃; for 16h; a) (E)-2-Methoxy-4-styrylpyrimidine A solution of <strong>[51421-99-9]4-chloro-2-methoxypyrimidine</strong> (0.36 g, 2.5 mmol), trans-2-phenylvinylboronic acid (0.56 g, 3.8 mmol) and potassium carbonate (0.69 g, 5.0 mmol) in DMSO (8.0 mL) was purged with argon for 5 min. 1,1'-Bis(diphenylphosphino)ferrocenedichloropalladium(II) (0.18 g, 0.25 mmol) was added to the above solution. The reaction mixture was purged with argon for 5 min and then heated at 95 C. for 16 h. The reaction solution was cooled to room temperature, diluted with ethyl acetate, washed with water (2*) and brine, dried over sodium sulfate and concentrated under reduced pressure. The resulting residue was purified by flash column chromatography (silica gel hexanes/ethyl acetate 95:5 to 60:40) to afford the title compound (0.51 g, 96%) as a yellow solid: 1H NMR (500 MHz, CDCl3) delta 8.47 (d, J=5.0 Hz, 1H), 7.92 (d, J=16.0 Hz, 1H), 7.61-7.58 (m, 2H), 7.42-7.35 (m, 3H), 7.01 (d, J=16.0 Hz, 1H), 6.94 (d, J=5.0 Hz, 1H), 4.07 (s, 3H).
  • 5
  • 6-(trifluoromethyl)-3-pyridinylboronic acid [ No CAS ]
  • [ 51421-99-9 ]
  • [ 1260494-33-4 ]
YieldReaction ConditionsOperation in experiment
90% With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In dimethyl sulfoxide; at 100℃; for 4h;Inert atmosphere; a) 2-Methoxy-4-(6-(trifluoromethyl)pyridin-3-yl)pyrimidine A solution of <strong>[51421-99-9]4-chloro-2-methoxypyrimidine</strong> (0.50 g, 3.5 mmol), 2-trifluoromethyl)pyridine-5-boronic acid (1.0 g, 5.2 mmol) and potassium carbonate (0.95 g, 6.9 mmol) in DMSO was degassed with argon for 10 min. 1,1'-Bis(diphenylphosphino)ferrocenedichloropalladium(II) (0.26 g, 0.35 mmol) was then added to the above solution. The reaction mixture was degassed with argon for 5 min and then heated at 100 C. for 4 h. The reaction solution was cooled to room temperature, diluted with ethyl acetate, washed with water (2*) and brine, dried over sodium sulfate and concentrated under reduced pressure. The resulting residue was purified by flash column chromatography (silica gel hexanes/ethyl acetate 95:5 to 50:50) to afford the title compound (0.80 g, 90%) as an off-white solid: 1H NMR (500 MHz, CDCl3) delta 9.37 (d, J=2.0 Hz, 1H), 8.69 (d, J=5.5 Hz, 1H), 8.61 (dd, J=8.0, 2.0 Hz, 1H), 7.83 (d, J=8.5 Hz, 1H), 7.44 (d, J=5.0 Hz, 1H), 4.12 (s 3H).
  • 6
  • [ 6783-05-7 ]
  • [ 51421-99-9 ]
  • [ 1260494-67-4 ]
  • 7
  • [ 3289-47-2 ]
  • [ 51421-99-9 ]
  • 8
  • [ 3289-47-2 ]
  • [ 51421-99-9 ]
  • [ 25902-86-7 ]
  • 9
  • [ 199679-23-7 ]
  • [ 51421-99-9 ]
  • [ 1394349-95-1 ]
YieldReaction ConditionsOperation in experiment
With dimethylimidazolium iodide; sodium hydride; In 1,4-dioxane; mineral oil; at 20℃;Reflux; 159.2 2-Chloro-5-(2-methoxyDyrimidine-4-carbonyl)benzoic acid methyl esterA 60% suspension of NaH in mineral oil (51 mg) was added to a solution of 4-chloro-2- methoxypyrimidine (123 mg), intermediate 159.1 (170 mg) and dimethylimidazolium iodide (96 mg) in dioxane (35 mL). The reaction mixture was heated to reflux for 4h30 and ON at RT. It was diluted with water and extracted with EtOAc. The organic phase was dried over MgS04 and concentrated in vacuo. The crude was purified by CC (Hept/EtOAc 1/0 to 7/3) to give 49 mg of the titled compound as a light yellow solid.LC-MS (B): tR = 0.77 min; [M+H]+: 307.19
49 mg With sodium hydride; 1,3-dimethylimidazolim iodide; In 1,4-dioxane; mineral oil; at 20 - 30℃; 159.2 2-Chloro-5-(2-methoxypyrimidine-4-carbonyl)benzoic acid methyl ester A 60% suspension of NaH in mineral oil (51 mg) was added to a solution of <strong>[51421-99-9]4-chloro-2-methoxypyrimidine</strong> (123 mg), intermediate 159.1 (170 mg) and dimethylimidazolium iodide (96 mg) in dioxane (35 mL). The reaction mixture was heated to reflux for 4 h30 and ON at RT. It was diluted with water and extracted with EtOAc. The organic phase was dried over MgSO4 and concentrated in vacuo. The crude was purified by CC (Hept/EtOAc 1/0 to 7/3) to give 49 mg of the titled compound as a light yellow solid. LC-MS (B): tR=0.77 min; [M+H]+: 307.19
  • 10
  • [ 1400633-46-6 ]
  • [ 51421-99-9 ]
  • [ 1400633-70-6 ]
YieldReaction ConditionsOperation in experiment
20% With caesium carbonate;palladium diacetate; XPhos; In 1,4-dioxane; at 100 - 140℃; for 72h;Inert atmosphere; Sealed tube; Microwave irradiation; Palladium(II) acetate (4.2 mg, 0.019 mmol) was added to a stirred suspension of 2- phenoxymethyl-6H-imidazo[l,2-c]pyrimidin-5-one (150 mg, 0.62 mmol), 4-chloro-2- methoxy-pyrimidine (107.9 mg, 0.75 mmol), Cs2C03 (283.6 mg, 0.87 mmol) and 2- dicyclohexylphosphino-2',4',6'-triiso-propyl-l,l'-biphenyl (26.7 mg, 0.056 mmol) in 1,4- dioxane (2 mL) under nitrogen and in a sealed tube. The mixture was stirred at 100 C for 3 days and at 140 C for 15 minutes under microwave irradiation. The solvent was evaporated in vacuo and the crude product was purified by flash column chromatography (silica; AcOEt in DCM with a gradient of 0/100 to 100/0). The desired fractions were collected and the solvents evaporated in vacuo. The product was triturated with diethyl ether to yield 6-(2- methoxy-pyrimidin-4-yl)-2-phenoxymethyl-6H-imidazo[l,2-c]pyrimidin-5-one (43 mg, 20% yield) as a white solid. 1H NMR (400 MHz,CDCl3) delta ppm 4.09 (s, 3 H), 5.18 (d, J=0.9 Hz, 2 H), 6.77 (dd, J=8.2, 0.6 Hz, 1 H), 6.95 - 7.06 (m, 3 H), 7.27 - 7.36 (m, 2 H), 7.85 (d, J=0.7 Hz, 1 H), 7.91 (d, J=5.5 Hz, 1 H), 8.24 (d, J=8.1 Hz, 1 H), 8.65 (d, J=5.5 Hz, 1 H).
20% With palladium diacetate; caesium carbonate; XPhos; In 1,4-dioxane; at 100 - 140℃; for 72.25h;Inert atmosphere; Microwave irradiation; Palladium(II)acetate (4.2 mg, 0.019 mmol) was added to a stirred suspension of 2-phenoxymethyl-6H-imidazo[1,2-c]pyrimidin-5-one (150 mg, 0.62 mmol), <strong>[51421-99-9]4-chloro-2-methoxy-pyrimidine</strong> (107.9 mg, 0.75 mmol), Cs2CO3 (283.6 mg, 0.87 mmol) and 2-dicyclohexylphosphino-2',4',6'-triiso-propyl-1,1'-biphenyl (26.7 mg, 0.056 mmol) in 1,4-dioxane (2 mL) under nitrogen and in a sealed tube. The mixture was stirred at 100 C. for 3 days and at 140 C. for 15 minutes under microwave irradiation. The solvent was evaporated in vacuo and the crude product was purified by flash column chromatography (silica; AcOEt in DCM with a gradient of 0/100 to 100/0). The desired fractions were collected and the solvents evaporated in vacuo. The product was triturated with diethyl ether to yield 6-(2-methoxy-pyrimidin-4-yl)-2-phenoxymethyl-6H-imidazo[1,2-c]pyrimidin-5-one (43 mg, 20% yield) as a white solid. 1H NMR (400 MHz, CDCl3) delta ppm 4.09 (s, 3H), 5.18 (d, J=0.9 Hz, 2H), 6.77 (dd, J=8.2, 0.6 Hz, 1H), 6.95-7.06 (m, 3H), 7.27-7.36 (m, 2H), 7.85 (d, J=0.7 Hz, 1H), 7.91 (d, J=5.5 Hz, 1H), 8.24 (d, J=8.1 Hz, 1H), 8.65 (d, J=5.5 Hz, 1H).
  • 11
  • [ 51421-99-9 ]
  • [ 57260-71-6 ]
  • [ 1447727-11-8 ]
YieldReaction ConditionsOperation in experiment
1.6 g With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; 6.01.12.01 4- 2-methoxy-pyrimidin-4-yl)-piperazine-l-carboxylic acid tert-butyl ester 1.3 g piperazine-l-carboxylic acid tert-butyl ester and 1.42 mL DIPEA were added to 1 g 2,4- dichlor-pyrimidine in 10 mL dichlormethane. The reaction was stirred over night at RT. The solvent was removed and the residue was purified by chromatography on silica gel (cyclohexane/ ethylacetate) to yield 1.6 g of the desired compound. Rt: 2.10 min (method I), (M+H)+: 299
  • 12
  • 2-(benzyloxy)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one [ No CAS ]
  • [ 51421-99-9 ]
  • 2-(benzyloxy)-5-(2-methoxypyrimidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With palladium diacetate; caesium carbonate; XPhos; In 1,4-dioxane; at 100℃; for 24h; [00587] Palladium (II) acetate (2.8 mg, 0.012 mmol) was added to a stirred suspension of 2-(benzyloxy)-6,7-dihydropyrazolo[l,5-a]pyrazin-4(5H)-one (0.1 g, 0.41 mmol), 4-chloro-2- methoxy-pyrimidine (0.120 g, 0.82 mmol), 2-dicyclohexylphosphino-2',4',6'- triisopropylbiphenyl (17.7 mg, 0.037 mmol) and CS2CO3 (0.19 g, 0.58 mmol) in 1,4-dioxane (2 mL). The mixture was stirred at 100 C for 24 hours. The solvent was evaporated in vacuo. The crude product was purified by flash column chromatography (silica; 7 M solution of ammonia in MeOH in DCM 0/100 to 95/5). The desired fractions were collected, the solvents evaporated in vacuo and the residue triturated with diethyl ether to yield 2-(benzyloxy)-5-(2- methoxypyrimidin-4-yl)-6,7-dihydropyrazolo[l,5-a]pyrazin-4(5H)-one (51 mg, 35% yield) as a white solid. dsHnNsOs. 1H NMR (500 MHz, CDC13) delta ppm 4.03 (s, 3 H), 4.33 (dd, J=6.6, 5.2 Hz, 2 H), 4.64 (dd, J=6.6, 5.2 Hz, 2 H), 5.23 (s, 2 H), 6.40 (s, 1 H), 7.31 - 7.36 (m, 1 H), 7.39 (t, J=7.4 Hz, 2 H), 7.42 - 7.48 (m, 2 H), 7.89 (d, J=5.8 Hz, 1 H), 8.44 (d, J=5.8 Hz, 1 H).
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; ;