29A

3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide

Created:2011-04-27
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count51
Aromatic Bond Count12
2D diagram of 29A

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Chemical Component Summary

Name3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide
Systematic Name (OpenEye OEToolkits)3-[4-[[2,4-bis(fluoranyl)phenyl]methoxy]-5-chloranyl-6-oxidanylidene-pyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methyl-benzamide
FormulaC21 H18 Cl F2 N3 O4
Molecular Weight449.835
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(c(F)c1)COC=3N=CN(c2c(ccc(C(=O)NCCO)c2)C)C(=O)C=3Cl
SMILESCACTVS3.370Cc1ccc(cc1N2C=NC(=C(Cl)C2=O)OCc3ccc(F)cc3F)C(=O)NCCO
SMILESOpenEye OEToolkits1.7.2Cc1ccc(cc1N2C=NC(=C(C2=O)Cl)OCc3ccc(cc3F)F)C(=O)NCCO
Canonical SMILESCACTVS3.370 Cc1ccc(cc1N2C=NC(=C(Cl)C2=O)OCc3ccc(F)cc3F)C(=O)NCCO
Canonical SMILESOpenEye OEToolkits1.7.2 Cc1ccc(cc1N2C=NC(=C(C2=O)Cl)OCc3ccc(cc3F)F)C(=O)NCCO
InChIInChI1.03 InChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
InChIKeyInChI1.03 XIPYKUQAZQIESI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1738710
PubChem 11683817
ChEMBL CHEMBL1738710