TLR
Summary
| Name: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide |
| Formula: | C21 H19 F3 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 448.395 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-(2-methoxypyridin-4-yl)ethyl]-5-oxidanyl-6-oxidanylidene-2-[[2-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccnc(OC)c1 |
| InChI | InChI | 1.06 | InChI=1S/C21H19F3N4O4/c1-32-16-10-12(6-8-25-16)7-9-26-19(30)17-18(29)20(31)28-15(27-17)11-13-4-2-3-5-14(13)21(22,23)24/h2-6,8,10,29H,7,9,11H2,1H3,(H,26,30)(H,27,28,31) |
| InChIKey | InChI | 1.06 | HQLCGOWZNYRHNI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccn1 |
| SMILES | CACTVS | 3.385 | COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O |
