4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C13H11BrN2O4 — CID 116821473

IUPAC4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOc1ccc(-c2nc(=O)[nH]c(C)c2C(=O)O)cc1Br
InChIInChI=1S/C13H11BrN2O4/c1-6-10(12(17)18)11(16-13(19)15-6)7-3-4-9(20-2)8(14)5-7/h3-5H,1-2H3,(H,17,18)(H,15,16,19)
InChIKeyNPXHQLFPUCXHIJ-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.21
Rot. Bonds3

About 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 116821473) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID116821473
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOc1ccc(-c2nc(=O)[nH]c(C)c2C(=O)O)cc1Br
InChIInChI=1S/C13H11BrN2O4/c1-6-10(12(17)18)11(16-13(19)15-6)7-3-4-9(20-2)8(14)5-7/h3-5H,1-2H3,(H,17,18)(H,15,16,19)
InChIKeyNPXHQLFPUCXHIJ-UHFFFAOYSA-N
XLogP2.21
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethylphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82483307
4-(3-bromo-4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 84605719
4-amino-6-(3-bromo-4-methoxyphenyl)-1H-pyrimidin-2-one
CID 82094499
4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82135516
2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid
CID 54851688
2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136827159
3-(3-bromo-4-methoxyphenyl)-N,5-dimethyl-1H-pyrazol-4-amine
CID 116826928
4-(3-bromo-4-methoxyphenyl)-2,5-dimethyl-1,3-oxazole
CID 115051830
4-(3,4-dimethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylic acid
CID 3434675
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
4-(3,4-dimethoxyphenyl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82302560
2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid
CID 84606320

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 116821473) is 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is COc1ccc(-c2nc(=O)[nH]c(C)c2C(=O)O)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is NPXHQLFPUCXHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-6-10(12(17)18)11(16-13(19)15-6)7-3-4-9(20-2)8(14)5-7/h3-5H,1-2H3,(H,17,18)(H,15,16,19).
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 339.15 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116821473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).