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CAS No. : | 871700-24-2 | MDL No. : | MFCD18207185 |
Formula : | C18H15FIN3O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MHHFXMZMCYWCJQ-UHFFFAOYSA-N |
M.W : | 483.23 | Pubchem ID : | 59717004 |
Synonyms : |
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.28 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 107.75 |
TPSA : | 86.23 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.57 cm/s |
Log Po/w (iLOGP) : | 3.17 |
Log Po/w (XLOGP3) : | 2.36 |
Log Po/w (WLOGP) : | 2.3 |
Log Po/w (MLOGP) : | 3.17 |
Log Po/w (SILICOS-IT) : | 3.0 |
Consensus Log Po/w : | 2.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.63 |
Solubility : | 0.0113 mg/ml ; 0.0000235 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.81 |
Solubility : | 0.0747 mg/ml ; 0.000155 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.59 |
Solubility : | 0.0125 mg/ml ; 0.0000259 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
21% | at 100℃; for 2 h; | To a 2: 1 mixture (34.6 g) of 3-cyclopropyl-l-(2-fluoro-4- iodophenyl)-6-methylamino-lH-pyrimidine-2,4-dione 52 and 1- cyclopropyl-3-(2-fluoro-4-iodo-phenyl)6-methylamino-1H- pyrimidine-2,4, -dione 53 obtained in Step 4, and 2-methylmalonic acid 54 (10.2 g) was added acetic anhydride (173 ml), and the mixture was stirred at 100°C for 2 hrs. After allowing to cool to room temperature, the reaction mixture was concentrated under reduced pressure. Acetone (104 ml) was added to the residue, and the mixture was stirred with heating under reflux for 30 min. After allowing to cool to room temperature, the precipitated crystals were collected by filtration and dried to give 3- cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethyl- lH,8H-pyrido[2,3-d]pyrimidine-2,4,7-trione 55 (15.1 g, yield from 48,21percent) as colorless crystals. |
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