WZV

5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide

Created:2013-01-23
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count53
Aromatic Bond Count12
2D diagram of WZV

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Chemical Component Summary

Name5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide
Systematic Name (OpenEye OEToolkits)N-[3-[(4S)-2-azanyl-1,4-dimethyl-6-oxidanylidene-5H-pyrimidin-4-yl]phenyl]-5-[2,2,2-tris(fluoranyl)ethoxy]pyridine-2-carboxamide
FormulaC20 H20 F3 N5 O3
Molecular Weight435.4
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C3N(C(=NC(c2cccc(NC(=O)c1ncc(OCC(F)(F)F)cc1)c2)(C)C3)N)C
SMILESCACTVS3.385CN1C(=N[C](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
SMILESOpenEye OEToolkits1.9.2CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(F)F
Canonical SMILESCACTVS3.385 CN1C(=N[C@@](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(F)F
InChIInChI1.03 InChI=1S/C20H20F3N5O3/c1-19(9-16(29)28(2)18(24)27-19)12-4-3-5-13(8-12)26-17(30)15-7-6-14(10-25-15)31-11-20(21,22)23/h3-8,10H,9,11H2,1-2H3,(H2,24,27)(H,26,30)/t19-/m0/s1
InChIKeyInChI1.03 ZJFIBYCNZHIVEL-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 49819211