2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid

C13H13BrN2O3 — CID 155622567

IUPAC2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid
SMILESCCC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O
InChIInChI=1S/C13H13BrN2O3/c1-2-8(13(18)19)6-16-7-15-11-4-3-9(14)5-10(11)12(16)17/h3-5,7-8H,2,6H2,1H3,(H,18,19)
InChIKeyZDYPVEKKOZRHJU-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.27
Rot. Bonds4

About 2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid

2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid (PubChem CID 155622567) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid
PubChem CID155622567
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid
SMILESCCC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O
InChIInChI=1S/C13H13BrN2O3/c1-2-8(13(18)19)6-16-7-15-11-4-3-9(14)5-10(11)12(16)17/h3-5,7-8H,2,6H2,1H3,(H,18,19)
InChIKeyZDYPVEKKOZRHJU-UHFFFAOYSA-N
XLogP2.27
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropanoate
CID 146973825
methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 113219612
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2S)-butan-2-yl]acetamide
CID 7488299
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-pentan-3-ylpropanamide
CID 55571699
2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid
CID 122067087
6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one
CID 51338339
6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate
CID 148961008
6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one
CID 71000936
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
2-(6-bromo-4-oxoquinazolin-3-yl)-N-tert-butylacetamide
CID 7886608
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate
CID 24562574

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid?
The IUPAC name of 2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid (CID 155622567) is 2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid is CCC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O.
What is the InChIKey of 2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid?
The InChIKey is ZDYPVEKKOZRHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-2-8(13(18)19)6-16-7-15-11-4-3-9(14)5-10(11)12(16)17/h3-5,7-8H,2,6H2,1H3,(H,18,19).
What are the key properties of 2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid?
2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid has a molecular weight of 325.16 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid is sourced from PubChem (CID 155622567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).