O86
Summary
| Name: | 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid |
| Formula: | C20 H18 Cl N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 415.893 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H18ClN3O3S/c21-17-12-18(24-20(23-17)28-13-19(25)26)22-15-7-4-8-16(11-15)27-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,25,26)(H,22,23,24) |
| InChIKey | InChI | 1.06 | SWNYGRWXDONBNB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CSc1nc(Cl)cc(Nc2cccc(OCCc3ccccc3)c2)n1 |
| SMILES | CACTVS | 3.385 | OC(=O)CSc1nc(Cl)cc(Nc2cccc(OCCc3ccccc3)c2)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CCOc2cccc(c2)Nc3cc(nc(n3)SCC(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CCOc2cccc(c2)Nc3cc(nc(n3)SCC(=O)O)Cl |
