YUN

N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide

Created:2013-08-02
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count0
Bond Count40
Aromatic Bond Count17
2D diagram of YUN

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Chemical Component Summary

NameN-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
Systematic Name (OpenEye OEToolkits)N-[4-[(3-bromophenyl)amino]quinazolin-6-yl]propanamide
FormulaC17 H15 Br N4 O
Molecular Weight371.231
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC
SMILESCACTVS3.385CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
SMILESOpenEye OEToolkits1.7.6CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
Canonical SMILESCACTVS3.385 CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Canonical SMILESOpenEye OEToolkits1.7.6 CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
InChIInChI1.03 InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyInChI1.03 WUPUZEMRHDROEO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL188762
PubChem 4709
ChEMBL CHEMBL188762