XJT
Summary
| Name: | 3-{2-[3-({(6M)-2,4-diamino-6-[3-(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-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[3-[2,4-bis(azanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
| InChI | InChI | 1.06 | InChI=1S/C23H23F3N4O4/c24-23(25,26)16-7-3-6-15(13-16)19-20(21(27)30-22(28)29-19)34-12-4-11-33-17-8-2-1-5-14(17)9-10-18(31)32/h1-3,5-8,13H,4,9-12H2,(H,31,32)(H4,27,28,29,30) |
| InChIKey | InChI | 1.06 | DHSSDBBWRIMIDY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3cccc(c3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3cccc(c3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3cccc(c3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3cccc(c3)C(F)(F)F |
