6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one

C14H10Cl2N4O — CID 136808608

IUPAC6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
SMILESNc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1
InChIInChI=1S/C14H10Cl2N4O/c15-10-3-2-8(6-11(10)16)18-14-19-12-4-1-7(17)5-9(12)13(21)20-14/h1-6H,17H2,(H2,18,19,20,21)
InChIKeyRVXHFJROOJYBNP-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.56
Rot. Bonds2

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

6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one (PubChem CID 136808608) has the molecular formula C14H10Cl2N4O and a molecular weight of 321.17 g/mol. Its IUPAC name is 6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
PubChem CID136808608
Molecular FormulaC14H10Cl2N4O
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
SMILESNc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1
InChIInChI=1S/C14H10Cl2N4O/c15-10-3-2-8(6-11(10)16)18-14-19-12-4-1-7(17)5-9(12)13(21)20-14/h1-6H,17H2,(H2,18,19,20,21)
InChIKeyRVXHFJROOJYBNP-UHFFFAOYSA-N
XLogP3.56
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.56
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-(4-chloroanilino)-3H-quinazolin-4-one
CID 136808617
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
2-N-(3,4-dichlorophenyl)-3H-benzimidazole-2,5-diamine;dihydrochloride
CID 24970676
7,8-dichloro-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 162391536
6-amino-2-[(2-chlorophenyl)methylamino]-3H-quinazolin-4-one
CID 136808564
6-amino-2-(2-iodoanilino)-3H-quinazolin-4-one
CID 136808611
6-chloro-2-[(6-chloro-4-oxo-3H-quinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 135430600
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214
2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one
CID 135713751
5,6-dichloro-N-(3,4-dichlorophenyl)-1H-benzimidazol-2-amine
CID 24970680
6-amino-2-(cycloheptylamino)-3H-quinazolin-4-one
CID 136808657

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one (CID 136808608) is 6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one is Nc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1.
What is the InChIKey of 6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one?
The InChIKey is RVXHFJROOJYBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O/c15-10-3-2-8(6-11(10)16)18-14-19-12-4-1-7(17)5-9(12)13(21)20-14/h1-6H,17H2,(H2,18,19,20,21).
What are the key properties of 6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one?
6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one has a molecular weight of 321.17 g/mol, XLogP of 3.56, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one is sourced from PubChem (CID 136808608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).