RO6
Summary
| Name: | 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one |
| Formula: | C18 H20 Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 373.837 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one |
| OpenEye OEToolkits | 1.5.0 | 3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1ccccc1N3C(=O)Nc2nc(ncc2C3)NC4CCC(O)CC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1CC[C@H](CC1)Nc2ncc3CN(C(=O)Nc3n2)c4ccccc4Cl |
| SMILES | CACTVS | 3.341 | O[CH]1CC[CH](CC1)Nc2ncc3CN(C(=O)Nc3n2)c4ccccc4Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)N2Cc3cnc(nc3NC2=O)NC4CCC(CC4)O)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)N2Cc3cnc(nc3NC2=O)NC4CCC(CC4)O)Cl |
| InChI | InChI | 1.03 | InChI=1S/C18H20ClN5O2/c19-14-3-1-2-4-15(14)24-10-11-9-20-17(22-16(11)23-18(24)26)21-12-5-7-13(25)8-6-12/h1-4,9,12-13,25H,5-8,10H2,(H2,20,21,22,23,26)/t12-,13- |
| InChIKey | InChI | 1.03 | NSHBSERFNQQOCC-JOCQHMNTSA-N |
