4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one

C23H23ClN4O — CID 30320311

IUPAC4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one
SMILESCc1cccc(Nc2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C23H23ClN4O/c1-14-5-4-6-17(11-14)26-22-27-18-12-23(2,3)13-19(29)20(18)21(28-22)25-16-9-7-15(24)8-10-16/h4-11H,12-13H2,1-3H3,(H2,25,26,27,28)
InChIKeyKRVTWBUKMPVGLZ-UHFFFAOYSA-N
MW406.92 g/mol
LogP6.08
Rot. Bonds4

About 4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one

4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one (PubChem CID 30320311) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one
PubChem CID30320311
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one
SMILESCc1cccc(Nc2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C23H23ClN4O/c1-14-5-4-6-17(11-14)26-22-27-18-12-23(2,3)13-19(29)20(18)21(28-22)25-16-9-7-15(24)8-10-16/h4-11H,12-13H2,1-3H3,(H2,25,26,27,28)
InChIKeyKRVTWBUKMPVGLZ-UHFFFAOYSA-N
XLogP6.08
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 ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30317879
2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30318576
4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30320044
2-anilino-4-(3,4-dichloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30317939
2-(4-chloroanilino)-4-(2,3-dimethylanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30318632
4-(3,4-dichloroanilino)-2-(3,4-dimethylanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30321787
7,7-dimethyl-2,4-bis[3-(trifluoromethyl)anilino]-6,8-dihydroquinazolin-5-one
CID 30320686
2-anilino-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30317882
2,4-bis(4-methoxyanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 17198365
2-anilino-4,7,7-trimethyl-6,8-dihydroquinazolin-5-one
CID 16583938
7-methyl-4-(3-methylanilino)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903010
2-(4-chloroanilino)-4-(3,5-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903047

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one?
The IUPAC name of 4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one (CID 30320311) is 4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one is Cc1cccc(Nc2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one?
The InChIKey is KRVTWBUKMPVGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-14-5-4-6-17(11-14)26-22-27-18-12-23(2,3)13-19(29)20(18)21(28-22)25-16-9-7-15(24)8-10-16/h4-11H,12-13H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one?
4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one has a molecular weight of 406.92 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 30320311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).