N22
概要
| 表記: | 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine |
| 組成式: | C17 H20 N4 O2 |
| 電荷: | 0 |
| 化学式量: | 312.366 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine |
| OpenEye OEToolkits | 1.5.0 | 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethyl-pyrimidine-2,4-diamine |
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 | 10.04 | n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC |
| SMILES | CACTVS | 3.341 | CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC |
| InChI | InChI | 1.03 | InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21) |
| InChIKey | InChI | 1.03 | NNFDQABYXZBKRK-UHFFFAOYSA-N |
