A1DAI
Summary
| Name: | (2S)-2-(4-chlorophenyl)-2-cyclopentyl-N-{2-[(E)-iminomethyl]pyrimidin-5-yl}acetamide |
| Synonyms: | (2S)-2-(4-chlorophenyl)-N-(2-cyanopyrimidin-5-yl)-2-cyclopentylacetamide bound form |
| Formula: | C18 H19 Cl N4 O |
| Formal charge: | 0 |
| Formula weight: | 342.823 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-(4-chlorophenyl)-2-cyclopentyl-N-{2-[(E)-iminomethyl]pyrimidin-5-yl}acetamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-(4-chlorophenyl)-2-cyclopentyl-~{N}-[2-(iminomethyl)pyrimidin-5-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | N=Cc1ncc(NC(=O)C(c2ccc(Cl)cc2)C2CCCC2)cn1 |
| InChI | InChI | 1.06 | InChI=1S/C18H19ClN4O/c19-14-7-5-13(6-8-14)17(12-3-1-2-4-12)18(24)23-15-10-21-16(9-20)22-11-15/h5-12,17,20H,1-4H2,(H,23,24)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | ADKDLGMGNBEQLH-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(cc1)[C@H](C2CCCC2)C(=O)Nc3cnc(C=N)nc3 |
| SMILES | CACTVS | 3.385 | Clc1ccc(cc1)[CH](C2CCCC2)C(=O)Nc3cnc(C=N)nc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1[C@H](C2CCCC2)C(=O)Nc3cnc(nc3)C=N)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1C(C2CCCC2)C(=O)Nc3cnc(nc3)C=N)Cl |
