TLR

5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide

Created: 2022-07-27
Last modified:  2022-09-21

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count53
Aromatic Bond Count12
2D diagram of TLR
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Chemical Component Summary

Name5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-(2-methoxypyridin-4-yl)ethyl]-5-oxidanyl-6-oxidanylidene-2-[[2-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-4-carboxamide
FormulaC21 H19 F3 N4 O4
Molecular Weight448.395
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccnc(OC)c1
SMILESCACTVS3.385COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccn1
SMILESOpenEye OEToolkits2.0.7COc1cc(ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O
Canonical SMILESCACTVS3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccn1
Canonical SMILESOpenEye OEToolkits2.0.7 COc1cc(ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O
InChIInChI1.06 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)
InChIKeyInChI1.06 HQLCGOWZNYRHNI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 164890262