2W3
Summary
| Name: | 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide |
| Formula: | C25 H26 Cl2 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 545.418 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H26Cl2N6O4/c1-2-13-10-18(22-32-24(36)19(20(28)34)25(37)33-22)31-21(30-13)14-5-3-4-6-15(14)23(35)29-11-12-7-8-16(26)17(27)9-12/h7-10,14-15H,2-6,11H2,1H3,(H2,28,34)(H,29,35)(H2,32,33,36,37)/t14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | SLGIPMWTTPZXTJ-GJZGRUSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc(Cl)c(Cl)c3)C4=NC(=C(C(N)=O)C(=O)N4)O |
| SMILES | CACTVS | 3.370 | CCc1cc(nc(n1)[CH]2CCCC[CH]2C(=O)NCc3ccc(Cl)c(Cl)c3)C4=NC(=C(C(N)=O)C(=O)N4)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc(c(c3)Cl)Cl)C4=NC(=C(C(=O)N4)C(=O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCc1cc(nc(n1)C2CCCCC2C(=O)NCc3ccc(c(c3)Cl)Cl)C4=NC(=C(C(=O)N4)C(=O)N)O |
