OLW
Summary
| Name: | 3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile |
| Synonyms: | 2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine |
| Formula: | C17 H16 N6 |
| Formal charge: | 0 |
| Formula weight: | 304.349 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile |
| OpenEye OEToolkits | 1.7.6 | 3-[[2-(2-imidazol-1-ylpyrimidin-4-yl)ethylamino]methyl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3 |
| InChI | InChI | 1.03 | InChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2 |
| InChIKey | InChI | 1.03 | ODSRQJVZWSSZFG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1 |
| SMILES | CACTVS | 3.385 | N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3 |
