benzyl {[6,8-dimethyl-2-(4-nitrophenyl)-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}acetate
Chemical Structure Depiction of
benzyl {[6,8-dimethyl-2-(4-nitrophenyl)-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}acetate
benzyl {[6,8-dimethyl-2-(4-nitrophenyl)-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}acetate
Compound characteristics
| Compound ID: | C610-0343 |
| Compound Name: | benzyl {[6,8-dimethyl-2-(4-nitrophenyl)-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}acetate |
| Molecular Weight: | 493.5 |
| Molecular Formula: | C23 H19 N5 O6 S |
| Smiles: | CN1C(c2c(nc(c3ccc(cc3)[N+]([O-])=O)nc2SCC(=O)OCc2ccccc2)N(C)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.959 |
| logD: | 4.959 |
| logSw: | -5.0461 |
| Hydrogen bond acceptors count: | 14 |
| Polar surface area: | 104.7 |
| InChI Key: | KCKXSMWIYYSKPI-UHFFFAOYSA-N |