A1D9M
Summary
| Name: | 5-ethyl-1-[[3-[(3~{R})-4-ethyl-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl-4-fluoranyl-phenyl]methyl]pyrimidine-2,4-dione |
| Formula: | C22 H29 F N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 432.488 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-ethyl-1-[[3-[(3~{R})-4-ethyl-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl-4-fluoranyl-phenyl]methyl]pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H29FN4O4/c1-3-16-13-27(22(31)24-20(16)29)12-15-5-6-19(23)18(11-15)21(30)26-9-8-25(4-2)17(14-26)7-10-28/h5-6,11,13,17,28H,3-4,7-10,12,14H2,1-2H3,(H,24,29,31)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | LLSYINGLAVMEEM-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCN(C[C@H]1CCO)C(=O)c2cc(CN3C=C(CC)C(=O)NC3=O)ccc2F |
| SMILES | CACTVS | 3.385 | CCN1CCN(C[CH]1CCO)C(=O)c2cc(CN3C=C(CC)C(=O)NC3=O)ccc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1=CN(C(=O)NC1=O)Cc2ccc(c(c2)C(=O)N3CCN([C@@H](C3)CCO)CC)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1=CN(C(=O)NC1=O)Cc2ccc(c(c2)C(=O)N3CCN(C(C3)CCO)CC)F |
