NIH

2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE

Created: 2005-10-17
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count0
Bond Count38
Aromatic Bond Count12
2D diagram of NIH
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Chemical Component Summary

Name2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE
SynonymsAZ12194344
Systematic Name (OpenEye OEToolkits)2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-hydroxy-4-oxo-3H-pyrimidine-5-carboxamide
FormulaC14 H10 F6 N4 O3
Molecular Weight396.245
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04FC(F)(F)c1cc(cc(c1)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
SMILESCACTVS3.341ONC(=O)C1=CN=C(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC1=O
SMILESOpenEye OEToolkits1.5.0c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
Canonical SMILESCACTVS3.341 ONC(=O)C1=CN=C(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC1=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
InChIInChI1.03 InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
InChIKeyInChI1.03 FNNKXGWDBVPDKY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4068067
PubChem 71777699
ChEMBL CHEMBL4068067