2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one

C16H13BrN2O — CID 15561402

IUPAC2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(CBr)nc3ccccc3c2=O)cc1
InChIInChI=1S/C16H13BrN2O/c1-11-6-8-12(9-7-11)19-15(10-17)18-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3
InChIKeyKPPSZUUYBMLCBK-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.59
Rot. Bonds2

About 2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one

2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 15561402) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one
PubChem CID15561402
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(CBr)nc3ccccc3c2=O)cc1
InChIInChI=1S/C16H13BrN2O/c1-11-6-8-12(9-7-11)19-15(10-17)18-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3
InChIKeyKPPSZUUYBMLCBK-UHFFFAOYSA-N
XLogP3.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride
CID 23004805
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
2-(bromomethyl)-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 21216044
2-ethyl-3-phenylquinazolin-4-one
CID 719985
2-(bromomethyl)-3-methylquinazolin-4-one
CID 15707759
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 24526107
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-(bromomethyl)-3-methoxyquinazolin-4-one
CID 59898751
2-[2-(dimethylamino)ethyl]-3-phenylquinazolin-4-one
CID 3239245
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one (CID 15561402) is 2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c(CBr)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is KPPSZUUYBMLCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-11-6-8-12(9-7-11)19-15(10-17)18-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3.
What are the key properties of 2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one?
2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 329.20 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 15561402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).