6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one

C14H11ClN4O — CID 136808617

IUPAC6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one
SMILESNc1ccc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C14H11ClN4O/c15-8-1-4-10(5-2-8)17-14-18-12-6-3-9(16)7-11(12)13(20)19-14/h1-7H,16H2,(H2,17,18,19,20)
InChIKeyCZAZVEMGZIHFCG-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.90
Rot. Bonds2

About 6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one

6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one (PubChem CID 136808617) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one
PubChem CID136808617
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one
SMILESNc1ccc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C14H11ClN4O/c15-8-1-4-10(5-2-8)17-14-18-12-6-3-9(16)7-11(12)13(20)19-14/h1-7H,16H2,(H2,17,18,19,20)
InChIKeyCZAZVEMGZIHFCG-UHFFFAOYSA-N
XLogP2.90
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 136808608
6-chloro-2-[(6-chloro-4-oxo-3H-quinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 135430600
6-amino-2-(2,3-dichloroanilino)-3H-quinazolin-4-one
CID 136808641
6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one
CID 136857307
6-amino-2-(2-iodoanilino)-3H-quinazolin-4-one
CID 136808611
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214
6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one
CID 136809598
6-amino-2-[(2-chlorophenyl)methylamino]-3H-quinazolin-4-one
CID 136808564
6-amino-2-(cycloheptylamino)-3H-quinazolin-4-one
CID 136808657
6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one
CID 136808817
1-N,4-N-bis(6-chloro-1H-benzimidazol-2-yl)benzene-1,4-diamine
CID 14688884
6-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one (CID 136808617) is 6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one is Nc1ccc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2c1.
What is the InChIKey of 6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one?
The InChIKey is CZAZVEMGZIHFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-8-1-4-10(5-2-8)17-14-18-12-6-3-9(16)7-11(12)13(20)19-14/h1-7H,16H2,(H2,17,18,19,20).
What are the key properties of 6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one?
6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one has a molecular weight of 286.72 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one is sourced from PubChem (CID 136808617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).