3IG
概要
| 表記: | N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE |
| 組成式: | C20 H26 N6 O3 |
| 電荷: | 0 |
| 化学式量: | 398.459 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 | N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamide |
| OpenEye OEToolkits | 1.5.0 | N-[2-[6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]ethanamide |
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 | O=C(NCCN1c3c(OC(C1=O)(C)C)ccc(c2c(nc(nc2N)N)CC)c3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCNC(C)=O)c3c2 |
| SMILES | CACTVS | 3.341 | CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCNC(C)=O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCNC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCNC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25) |
| InChIKey | InChI | 1.03 | GBXSOZDYCSBLQX-UHFFFAOYSA-N |
