2-(4-methylpiperazin-1-yl)-7-({4-[(propan-2-yl)oxy]phenyl}methyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Chemical Structure Depiction of
2-(4-methylpiperazin-1-yl)-7-({4-[(propan-2-yl)oxy]phenyl}methyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
2-(4-methylpiperazin-1-yl)-7-({4-[(propan-2-yl)oxy]phenyl}methyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Compound characteristics
| Compound ID: | S039-3980 |
| Compound Name: | 2-(4-methylpiperazin-1-yl)-7-({4-[(propan-2-yl)oxy]phenyl}methyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one |
| Molecular Weight: | 411.55 |
| Molecular Formula: | C23 H33 N5 O2 |
| Smiles: | CC(C)Oc1ccc(CN2CCC3=C(CC2)N=C(NC3=O)N2CCN(C)CC2)cc1 |
| Stereo: | ACHIRAL |
| logP: | 2.0043 |
| logD: | 0.7846 |
| logSw: | -2.6738 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 52.078 |
| InChI Key: | SPICIQSHFJDSIT-UHFFFAOYSA-N |