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W74

Summary
Name:2,6-dioxo-5-{2-[4-(trifluoromethoxy)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C14 H11 F3 N2 O5
Formal charge:0
Formula weight:344.243 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012,6-dioxo-5-{2-[4-(trifluoromethoxy)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits1.7.62,4-bis(oxidanylidene)-5-[2-[4-(trifluoromethyloxy)phenyl]ethyl]-1H-pyrimidine-6-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(OC(F)(F)F)cc2
InChIInChI1.03InChI=1S/C14H11F3N2O5/c15-14(16,17)24-8-4-1-7(2-5-8)3-6-9-10(12(21)22)18-13(23)19-11(9)20/h1-2,4-5H,3,6H2,(H,21,22)(H2,18,19,20,23)
InChIKeyInChI1.03OMXOEMCOOCDBTO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)C1=C(CCc2ccc(OC(F)(F)F)cc2)C(=O)NC(=O)N1
SMILESCACTVS3.370OC(=O)C1=C(CCc2ccc(OC(F)(F)F)cc2)C(=O)NC(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)OC(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)OC(F)(F)F

222415

数据于2024-07-10公开中

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