XJZ
Summary
| Name: | 3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid |
| Formula: | C23 H23 F3 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 476.448 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[3-[2,4-bis(azanyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
| InChI | InChI | 1.06 | InChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30) |
| InChIKey | InChI | 1.06 | OSOFZLUZBIQDGQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccc(cc3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccc(cc3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3ccc(cc3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3ccc(cc3)C(F)(F)F |
