P5C
Summary
| Name: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide |
| Formula: | C18 H24 N6 O |
| Formal charge: | 0 |
| Formula weight: | 340.423 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 1.5.0 | 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1cnc(nc1Nc2cc(ccc2)C)NC3C(N)CCCC3)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1 |
| SMILES | CACTVS | 3.341 | Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)ncc2C(N)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1)Nc2c(cnc(n2)N[C@@H]3CCCC[C@@H]3N)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1)Nc2c(cnc(n2)NC3CCCCC3N)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | NZNTWOVDIXCHHS-LSDHHAIUSA-N |
