U86
Summary
Name: | 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid |
Formula: | C20 H20 N4 O2 |
Formal charge: | 0 |
Formula weight: | 348.398 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)10-12-6-8-13(9-7-12)14-4-3-5-15(11-14)19(25)26/h3-9,11H,2,10H2,1H3,(H,25,26)(H4,21,22,23,24) |
InChIKey | InChI | 1.06 | SVZPEOABUWMNSO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1Cc2ccc(cc2)c3cccc(c3)C(O)=O |
SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1Cc2ccc(cc2)c3cccc(c3)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)Cc2ccc(cc2)c3cccc(c3)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)Cc2ccc(cc2)c3cccc(c3)C(=O)O |