7MP

7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM

Created:2006-06-30
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count51
Chiral Atom Count0
Bond Count54
Aromatic Bond Count24
2D diagram of 7MP

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Chemical Component Summary

Name7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM
Systematic Name (OpenEye OEToolkits)N-[3-(2-amino-8-methyl-7-oxo-pyrimido[4,5-d]pyrimidin-8-ium-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
FormulaC22 H18 F3 N6 O2
Molecular Weight455.413
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)c1cccc(c1)C(=O)Nc4cc(N3C(=O)[N+](=C2N=C(N=CC2=C3)N)C)c(cc4)C
SMILESCACTVS3.341Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)NC(=O)c4cccc(c4)C(F)(F)F
Canonical SMILESCACTVS3.341 Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)NC(=O)c4cccc(c4)C(F)(F)F
InChIInChI1.03 InChI=1S/C22H17F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-11,26H,1-2H3,(H,28,32)/p+1
InChIKeyInChI1.03 SQOIIWIQKKMCCG-UHFFFAOYSA-O

Related Resource References

Resource NameReference
PubChem 9547982