2-{methyl[(pyridin-3-yl)methyl]amino}-7-{[4-(trifluoromethyl)phenyl]methyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Chemical Structure Depiction of
2-{methyl[(pyridin-3-yl)methyl]amino}-7-{[4-(trifluoromethyl)phenyl]methyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
2-{methyl[(pyridin-3-yl)methyl]amino}-7-{[4-(trifluoromethyl)phenyl]methyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Compound characteristics
| Compound ID: | S039-4109 |
| Compound Name: | 2-{methyl[(pyridin-3-yl)methyl]amino}-7-{[4-(trifluoromethyl)phenyl]methyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one |
| Molecular Weight: | 443.47 |
| Molecular Formula: | C23 H24 F3 N5 O |
| Smiles: | CN(Cc1cccnc1)C1NC(C2CCN(CCC=2N=1)Cc1ccc(cc1)C(F)(F)F)=O |
| Stereo: | ACHIRAL |
| logP: | 2.7511 |
| logD: | 1.8183 |
| logSw: | -2.8056 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 50.819 |
| InChI Key: | AQHSVQLUFMRTOY-UHFFFAOYSA-N |