3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one

C16H13BrN2O2 — CID 9138174

IUPAC3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
SMILESCOc1ccc(Cn2cnc3ccccc3c2=O)cc1Br
InChIInChI=1S/C16H13BrN2O2/c1-21-15-7-6-11(8-13(15)17)9-19-10-18-14-5-3-2-4-12(14)16(19)20/h2-8,10H,9H2,1H3
InChIKeyBXACCEKNUHKPIR-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.22
Rot. Bonds3

About 3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one

3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one (PubChem CID 9138174) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
PubChem CID9138174
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
SMILESCOc1ccc(Cn2cnc3ccccc3c2=O)cc1Br
InChIInChI=1S/C16H13BrN2O2/c1-21-15-7-6-11(8-13(15)17)9-19-10-18-14-5-3-2-4-12(14)16(19)20/h2-8,10H,9H2,1H3
InChIKeyBXACCEKNUHKPIR-UHFFFAOYSA-N
XLogP3.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17408906
3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 852117
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
7-fluoro-3-[(3-fluoro-4-methoxyphenyl)methyl]quinazolin-4-one
CID 18099398
3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one
CID 39528816
3-[(3-phenylphenyl)methyl]quinazolin-4-one
CID 121275766
3-[(4-propoxyphenyl)methyl]quinazolin-4-one
CID 75386785
1-[(3-bromo-4-methoxyphenyl)methyl]quinoxalin-2-one
CID 9353521
3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 4809358
3-[[2-(ethylamino)-4-pyridinyl]methyl]quinazolin-4-one
CID 62464027
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 51272719
3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one
CID 2961330

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one (CID 9138174) is 3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one is COc1ccc(Cn2cnc3ccccc3c2=O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one?
The InChIKey is BXACCEKNUHKPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-21-15-7-6-11(8-13(15)17)9-19-10-18-14-5-3-2-4-12(14)16(19)20/h2-8,10H,9H2,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one?
3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one has a molecular weight of 345.20 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 9138174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).