3-{[3-(3-methoxyphenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzonitrile
Chemical Structure Depiction of
3-{[3-(3-methoxyphenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzonitrile
3-{[3-(3-methoxyphenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzonitrile
Compound characteristics
| Compound ID: | V028-7704 |
| Compound Name: | 3-{[3-(3-methoxyphenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzonitrile |
| Molecular Weight: | 413.43 |
| Molecular Formula: | C23 H19 N5 O3 |
| Smiles: | COc1cccc(c1)N1C(N(CC=C)C(c2c1ncn2Cc1cccc(C#N)c1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.5732 |
| logD: | 2.5732 |
| logSw: | -2.6776 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 67.124 |
| InChI Key: | BFPNGKXZCBUHHF-UHFFFAOYSA-N |