6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one

C14H10ClFN4O — CID 136857307

IUPAC6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one
SMILESNc1ccc2nc(Nc3cc(F)ccc3Cl)[nH]c(=O)c2c1
InChIInChI=1S/C14H10ClFN4O/c15-10-3-1-7(16)5-12(10)19-14-18-11-4-2-8(17)6-9(11)13(21)20-14/h1-6H,17H2,(H2,18,19,20,21)
InChIKeyHQDMVFMJXQFHBO-UHFFFAOYSA-N
MW304.71 g/mol
LogP3.04
Rot. Bonds2

About 6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one

6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one (PubChem CID 136857307) has the molecular formula C14H10ClFN4O and a molecular weight of 304.71 g/mol. Its IUPAC name is 6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one
PubChem CID136857307
Molecular FormulaC14H10ClFN4O
Molecular Weight304.71 g/mol
Exact Mass304.05
IUPAC Name6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one
SMILESNc1ccc2nc(Nc3cc(F)ccc3Cl)[nH]c(=O)c2c1
InChIInChI=1S/C14H10ClFN4O/c15-10-3-1-7(16)5-12(10)19-14-18-11-4-2-8(17)6-9(11)13(21)20-14/h1-6H,17H2,(H2,18,19,20,21)
InChIKeyHQDMVFMJXQFHBO-UHFFFAOYSA-N
XLogP3.04
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 53.04
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-(2,3-dichloroanilino)-3H-quinazolin-4-one
CID 136808641
6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 136808608
6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one
CID 136808617
6-amino-2-(2-iodoanilino)-3H-quinazolin-4-one
CID 136808611
6-amino-2-[(2-chlorophenyl)methylamino]-3H-quinazolin-4-one
CID 136808564
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
6-amino-2-(cycloheptylamino)-3H-quinazolin-4-one
CID 136808657
6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one
CID 136809200
6-amino-2-(2,2,3,3-tetrafluoropropylamino)-3H-quinazolin-4-one
CID 136819382
6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one
CID 136808817
6-amino-2-(2-bromo-5-fluorophenoxy)-3H-quinazolin-4-one
CID 136809564

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one (CID 136857307) is 6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one is Nc1ccc2nc(Nc3cc(F)ccc3Cl)[nH]c(=O)c2c1.
What is the InChIKey of 6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one?
The InChIKey is HQDMVFMJXQFHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O/c15-10-3-1-7(16)5-12(10)19-14-18-11-4-2-8(17)6-9(11)13(21)20-14/h1-6H,17H2,(H2,18,19,20,21).
What are the key properties of 6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one?
6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one has a molecular weight of 304.71 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-chloro-5-fluoroanilino)-3H-quinazolin-4-one is sourced from PubChem (CID 136857307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).