QKJ
Summary
| Name: | 3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid |
| Formula: | C18 H24 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 360.408 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(CCC(=O)O)cc1OCCCOc2c(CC)nc(nc2N)N |
| InChI | InChI | 1.03 | InChI=1S/C18H24N4O4/c1-2-14-16(17(19)22-18(20)21-14)26-10-4-9-25-13-6-3-5-12(11-13)7-8-15(23)24/h3,5-6,11H,2,4,7-10H2,1H3,(H,23,24)(H4,19,20,21,22) |
| InChIKey | InChI | 1.03 | HMQJRDLOETYJSB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2cccc(CCC(O)=O)c2 |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2cccc(CCC(O)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)CCC(=O)O |
