8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5-(pyridin-3-yl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
Chemical Structure Depiction of
8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5-(pyridin-3-yl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5-(pyridin-3-yl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
Compound characteristics
| Compound ID: | C117-0209 |
| Compound Name: | 8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5-(pyridin-3-yl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione |
| Molecular Weight: | 489.55 |
| Molecular Formula: | C25 H23 N5 O4 S |
| Smiles: | CC1(C)CC2=C(C(C3=C(N2)N=C(NC3=O)SCc2ccc(cc2)[N+]([O-])=O)c2cccnc2)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.7358 |
| logD: | 1.0342 |
| logSw: | -2.898 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 100.25 |
| InChI Key: | UTLJLQSPGIIHGQ-LJQANCHMSA-N |