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CAS No. : | 354574-56-4 | MDL No. : | MFCD09038905 |
Formula : | C6H7BrN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PTCKNLGMBFKIFP-UHFFFAOYSA-N |
M.W : | 187.04 | Pubchem ID : | 10965245 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.66 |
TPSA : | 25.78 Ų |
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) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 2.16 |
Log Po/w (XLOGP3) : | 1.76 |
Log Po/w (WLOGP) : | 1.86 |
Log Po/w (MLOGP) : | 1.06 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 1.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.6 |
Solubility : | 0.468 mg/ml ; 0.0025 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.92 |
Solubility : | 2.25 mg/ml ; 0.0121 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.28 |
Solubility : | 0.0982 mg/ml ; 0.000525 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.06 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1,6-Dihydro-2,4-Dimethyl-6-oxo-pyrimidin(5), Phosphorylbromid, Phosphortribromid; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With N-Bromosuccinimide; triphenylphosphine In 1,4-dioxane for 9.5h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
21% | With potassium fluoride; sodium carbonate In 1,2-dimethoxyethane; water at 85℃; for 18h; | 33.1 Step 1: Step 1: 4-(3,5-Difluoro-phenyl)-2,6-dimethyl-pyrimidine To a suspension of 8.0 g, (43 mmol) of 4-Bromo-2,6-dimethyl-pyrimidine [CAS 354574-56-4], 8.1 g (51 mmol, 1.2 equiv.) of 3,5-Difluorophenylboronic acid, an 1.917 g (33.0 mmol, 3.3 equiv.) of KF in 80 ml of DME were added 20 ml of 2M sodium carbonate solution and the mixture was purged with Argon for 10 min. Then 2.24 g (8.6 mmol, 0.2 equiv.) of Triphenylphosphine and 0.96 g (4.3 mmol, 0.1 equiv.) of Palladium acetate were added and the mixture was stirred under Argon atmosphere for 18 h at 85° C. The reaction was allowed to cool to r.t., and worked up with ethyl acetate/water. The crude material was purified by flash chromatography on silicagel (heptane/ethyl acetate 1:1) to yield the title compound (1.96 g, 21%) as a red solid, MS (ISP): m/e=221.2 (M+H)+. |
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