3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid

C16H11BrN2O3 — CID 69229431

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H11BrN2O3/c1-9-2-3-10(16(21)22)6-14(9)19-8-18-13-5-4-11(17)7-12(13)15(19)20/h2-8H,1H3,(H,21,22)
InChIKeyBISAYVNUXRCNQJ-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.15
Rot. Bonds2

About 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid

3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid (PubChem CID 69229431) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid
PubChem CID69229431
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H11BrN2O3/c1-9-2-3-10(16(21)22)6-14(9)19-8-18-13-5-4-11(17)7-12(13)15(19)20/h2-8H,1H3,(H,21,22)
InChIKeyBISAYVNUXRCNQJ-UHFFFAOYSA-N
XLogP3.15
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-methylphenyl)benzimidazole-5-carboxylic acid
CID 43806541
4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid
CID 68603163
3-(6-hydroxy-4-oxoquinazolin-3-yl)-4-methyl-N-(1-methylcyclopropyl)benzamide
CID 66919147
3-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 126291756
3-[6-(2-acetamidoethoxy)-4-oxoquinazolin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 66919080
N-cyclopropyl-4-methyl-3-[6-(1-methylpiperidin-4-yl)oxy-4-oxoquinazolin-3-yl]benzamide
CID 11316420
(3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 66919096
N-cyclopropyl-4-methyl-3-[6-[(3S)-3-methylpiperazin-1-yl]-4-oxoquinazolin-3-yl]benzamide
CID 11350585
N-cyclopropyl-4-methyl-3-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]benzamide
CID 66918958
N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918991
3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 126298289
3-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790695

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid (CID 69229431) is 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid?
The InChIKey is BISAYVNUXRCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c1-9-2-3-10(16(21)22)6-14(9)19-8-18-13-5-4-11(17)7-12(13)15(19)20/h2-8H,1H3,(H,21,22).
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid?
3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid has a molecular weight of 359.18 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid is sourced from PubChem (CID 69229431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).