LRI
概要
| 表記: | 6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine |
| 組成式: | C12 H13 Cl N4 S |
| 電荷: | 0 |
| 化学式量: | 280.776 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 | 6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 2.0.4 | 6-chloranyl-~{N}4-cyclopropyl-~{N}4-(thiophen-2-ylmethyl)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 | 12.01 | c1c(scc1)CN(C2CC2)c3nc(nc(c3)Cl)N |
| InChI | InChI | 1.03 | InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16) |
| InChIKey | InChI | 1.03 | PDWZXKSZLRVSEH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3 |
| SMILES | CACTVS | 3.385 | Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(sc1)CN(c2cc(nc(n2)N)Cl)C3CC3 |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(sc1)CN(c2cc(nc(n2)N)Cl)C3CC3 |
