7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Chemical Structure Depiction of
7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Compound characteristics
| Compound ID: | S039-3855 |
| Compound Name: | 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one |
| Molecular Weight: | 447.96 |
| Molecular Formula: | C22 H30 Cl N5 O3 |
| Smiles: | CN1CCN(CC1)C1NC(C2CCN(CCC=2N=1)Cc1ccc(c(c1[Cl])OC)OC)=O |
| Stereo: | ACHIRAL |
| logP: | 1.9377 |
| logD: | 0.7179 |
| logSw: | -3.2254 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 60.623 |
| InChI Key: | MSCXDGZVBYQYBX-UHFFFAOYSA-N |