2V2

1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea

Created: 2014-02-19
Last modified:  2014-05-14

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count67
Aromatic Bond Count12
2D diagram of 2V2
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Chemical Component Summary

Name1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
Systematic Name (OpenEye OEToolkits)1-[5-[3-(7-tert-butyl-4-oxidanylidene-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxidanylidene-pyridin-3-yl]-3-methyl-urea
FormulaC27 H29 N5 O3
Molecular Weight471.551
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1C(NC(=O)NC)=CC(=CN1C)c4cccc(N3C=Nc2cc(ccc2C3=O)C(C)(C)C)c4C
SMILESCACTVS3.385CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C
SMILESOpenEye OEToolkits1.7.6Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C
Canonical SMILESCACTVS3.385 CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C
InChIInChI1.03 InChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)
InChIKeyInChI1.03 MCCQXDYJMDEUOT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 25264450
ChEMBL CHEMBL3665115