2UQ
Summary
| Name: | N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide |
| Formula: | C13 H12 N4 O |
| Formal charge: | 0 |
| Formula weight: | 240.261 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-benzyl-2-[(E)-iminomethyl]pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 1.9.2 | 2-(iminomethyl)-N-(phenylmethyl)pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+ |
| InChIKey | InChI | 1.03 | LOHVEJATQLMRBB-MKMNVTDBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N=Cc1ncc(cn1)C(=O)NCc2ccccc2 |
| SMILES | CACTVS | 3.385 | N=Cc1ncc(cn1)C(=O)NCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C/c1ncc(cn1)C(=O)NCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CNC(=O)c2cnc(nc2)C=N |
