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

C21H19ClN4O — CID 30320044

IUPAC4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1cccc(Nc2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CCC3)c1
InChIInChI=1S/C21H19ClN4O/c1-13-4-2-5-16(12-13)24-21-25-17-6-3-7-18(27)19(17)20(26-21)23-15-10-8-14(22)9-11-15/h2,4-5,8-12H,3,6-7H2,1H3,(H2,23,24,25,26)
InChIKeyCFHDECBNJUJOQG-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.44
Rot. Bonds4

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

4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 30320044) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID30320044
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1cccc(Nc2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CCC3)c1
InChIInChI=1S/C21H19ClN4O/c1-13-4-2-5-16(12-13)24-21-25-17-6-3-7-18(27)19(17)20(26-21)23-15-10-8-14(22)9-11-15/h2,4-5,8-12H,3,6-7H2,1H3,(H2,23,24,25,26)
InChIKeyCFHDECBNJUJOQG-UHFFFAOYSA-N
XLogP5.44
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-bis(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30318294
4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one
CID 30320311
2-anilino-4-(3-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30317656
4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 30320466
4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30319078
7-methyl-4-(3-methylanilino)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903010
2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 30318701
2,4-bis(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30319027
2-(4-chloroanilino)-4-(3,5-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903047
2-(3,4-dimethylanilino)-4-(4-ethoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30321470
2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30317879
4-(4-ethylanilino)-7-methyl-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903147

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one (CID 30320044) is 4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one is Cc1cccc(Nc2nc3c(c(Nc4ccc(Cl)cc4)n2)C(=O)CCC3)c1.
What is the InChIKey of 4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is CFHDECBNJUJOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-13-4-2-5-16(12-13)24-21-25-17-6-3-7-18(27)19(17)20(26-21)23-15-10-8-14(22)9-11-15/h2,4-5,8-12H,3,6-7H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 378.86 g/mol, XLogP of 5.44, 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-methylanilino)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 30320044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).