T8I
概要
| 表記: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide |
| 組成式: | C20 H17 F3 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 434.369 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-(2-methoxypyridin-4-yl)ethyl]-5-oxidanyl-4-oxidanylidene-2-[4-(trifluoromethyl)phenyl]-1~{H}-pyrimidine-6-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | COc1nccc(c1)CCNC(=O)C=1NC(=NC(=O)C=1O)c1ccc(cc1)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-2-4-13(5-3-12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30) |
| InChIKey | InChI | 1.06 | YIRAQEAGUHKGLT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccc(cc3)C(F)(F)F)ccn1 |
| SMILES | CACTVS | 3.385 | COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccc(cc3)C(F)(F)F)ccn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccc(cc3)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccc(cc3)C(F)(F)F)O |
