4-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzonitrile
Chemical Structure Depiction of
4-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzonitrile
4-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzonitrile
Compound characteristics
| Compound ID: | V029-5412 |
| Compound Name: | 4-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzonitrile |
| Molecular Weight: | 417.85 |
| Molecular Formula: | C22 H16 Cl N5 O2 |
| Salt: | not_available |
| Smiles: | C=CCN1C(c2c(ncn2Cc2ccc(C#N)cc2)N(C1=O)c1cccc(c1)[Cl])=O |
| Stereo: | ACHIRAL |
| logP: | 3.1287 |
| logD: | 3.1287 |
| logSw: | -3.3997 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 59.581 |
| InChI Key: | BIAKPKNNWLJRAT-UHFFFAOYSA-N |