NUJ
概要
表記: | trans-3-[(2,6-dimethylpyrimidin-4-yl)(methyl)amino]cyclobutan-1-ol |
組成式: | C11 H17 N3 O |
電荷: | 0 |
化学式量: | 207.272 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 | trans-3-[(2,6-dimethylpyrimidin-4-yl)(methyl)amino]cyclobutan-1-ol |
OpenEye OEToolkits | 2.0.6 | 3-[(2,6-dimethylpyrimidin-4-yl)-methyl-amino]cyclobutan-1-ol |
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 | N(c1nc(C)nc(c1)C)(C)C2CC(C2)O |
InChI | InChI | 1.03 | InChI=1S/C11H17N3O/c1-7-4-11(13-8(2)12-7)14(3)9-5-10(15)6-9/h4,9-10,15H,5-6H2,1-3H3/t9-,10- |
InChIKey | InChI | 1.03 | SEZOHQAJJCEOMQ-MGCOHNPYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN([C@@H]1C[C@@H](O)C1)c2cc(C)nc(C)n2 |
SMILES | CACTVS | 3.385 | CN([CH]1C[CH](O)C1)c2cc(C)nc(C)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc(n1)C)N(C)C2CC(C2)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc(n1)C)N(C)C2CC(C2)O |