4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one

C23H23ClN4O — CID 43903235

IUPAC4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(Nc2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CC(C)C3)cc1C
InChIInChI=1S/C23H23ClN4O/c1-13-10-19-21(20(29)11-13)22(25-17-8-5-16(24)6-9-17)28-23(27-19)26-18-7-4-14(2)15(3)12-18/h4-9,12-13H,10-11H2,1-3H3,(H2,25,26,27,28)
InChIKeyMGLCBKGMPHAGOR-UHFFFAOYSA-N
MW406.92 g/mol
LogP6.00
Rot. Bonds4

About 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one

4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 43903235) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID43903235
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(Nc2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CC(C)C3)cc1C
InChIInChI=1S/C23H23ClN4O/c1-13-10-19-21(20(29)11-13)22(25-17-8-5-16(24)6-9-17)28-23(27-19)26-18-7-4-14(2)15(3)12-18/h4-9,12-13H,10-11H2,1-3H3,(H2,25,26,27,28)
InChIKeyMGLCBKGMPHAGOR-UHFFFAOYSA-N
XLogP6.00
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one with MolForge

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Related Compounds

2-(4-chloroanilino)-4-(3,5-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903047
2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43902982
4-(2,4-dimethylanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903250
4-(2,3-dimethylanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903248
7-methyl-4-(3-methylanilino)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903010
4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903092
4-(3,5-dimethylanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903093
4-(4-ethylanilino)-7-methyl-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903147
4-(3,4-dichloroanilino)-2-(3-methoxyanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903207
2-(4-ethylanilino)-7-methyl-4-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903079
4-anilino-2-(4-methoxyanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903095
4,7-dimethyl-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 16584112

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 43903235) is 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one is Cc1ccc(Nc2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CC(C)C3)cc1C.
What is the InChIKey of 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is MGLCBKGMPHAGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-13-10-19-21(20(29)11-13)22(25-17-8-5-16(24)6-9-17)28-23(27-19)26-18-7-4-14(2)15(3)12-18/h4-9,12-13H,10-11H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 406.92 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 43903235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).