C0Q
Summary
| Name: | anilinopyrimidine ligand |
| Formula: | C21 H25 Cl N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 444.915 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H25ClN6O3/c1-27-18(29)3-2-13-8-14-9-17(19(13)27)31-7-6-30-12-15-10-23-4-5-28(15)21-24-11-16(22)20(25-14)26-21/h8-9,11,15,23H,2-7,10,12H2,1H3,(H,24,25,26)/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | HEBYPYJZLRAGKE-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[C@@H]5COCCOc(c3)c12 |
| SMILES | CACTVS | 3.385 | CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[CH]5COCCOc(c3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1c2c(cc3cc2OCCOC[C@H]4CNCCN4c5ncc(c(n5)N3)Cl)CCC1=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1c2c(cc3cc2OCCOCC4CNCCN4c5ncc(c(n5)N3)Cl)CCC1=O |
