4-({[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}methyl)benzoic acid
Chemical Structure Depiction of
4-({[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}methyl)benzoic acid
4-({[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}methyl)benzoic acid
Compound characteristics
| Compound ID: | D490-0877 |
| Compound Name: | 4-({[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}methyl)benzoic acid |
| Molecular Weight: | 397.84 |
| Molecular Formula: | C19 H12 Cl N3 O3 S |
| Smiles: | C(c1ccc(cc1)C(O)=O)SC1NC(C(C#N)=C(c2ccc(cc2)[Cl])N=1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.5928 |
| logD: | 0.2632 |
| logSw: | -4.1429 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.846 |
| InChI Key: | KHFLEBSFNKNPKB-UHFFFAOYSA-N |