B1V
Summary
| Name: | 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-OL |
| Synonyms: | 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE |
| Formula: | C12 H14 F3 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 321.319 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol |
| OpenEye OEToolkits | 1.5.0 | 2-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-yl-ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N1CCCCC1)CSc2nc(cc(O)n2)C(F)(F)F |
| SMILES_CANONICAL | CACTVS | 3.341 | Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F |
| SMILES | CACTVS | 3.341 | Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19) |
| InChIKey | InChI | 1.03 | UDBHGUOSOKOIAX-UHFFFAOYSA-N |
