U75
Summary
| Name: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid |
| Synonyms: | 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid UCP1175 |
| Formula: | C23 H22 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 402.446 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27) |
| InChIKey | InChI | 1.03 | VLQRVOAJCWFFQG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc(cc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc(cc3)C(=O)O |
