2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid

C13H11BrN2O2 — CID 107915347

IUPAC2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ncc(C(=O)O)c(C)n2)c(Br)c1
InChIInChI=1S/C13H11BrN2O2/c1-7-3-4-9(11(14)5-7)12-15-6-10(13(17)18)8(2)16-12/h3-6H,1-2H3,(H,17,18)
InChIKeyAQEXRADSVKJHFX-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.22
Rot. Bonds2

About 2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid

2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 107915347) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid
PubChem CID107915347
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ncc(C(=O)O)c(C)n2)c(Br)c1
InChIInChI=1S/C13H11BrN2O2/c1-7-3-4-9(11(14)5-7)12-15-6-10(13(17)18)8(2)16-12/h3-6H,1-2H3,(H,17,18)
InChIKeyAQEXRADSVKJHFX-UHFFFAOYSA-N
XLogP3.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-methylphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 103083703
2-(2-bromo-5-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107923912
(1R)-1-[2-(2-bromo-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 114015484
(1S)-1-[2-(2-bromo-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanamine
CID 107915584
1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone
CID 103083927
1-[2-(2-methoxy-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanone
CID 106793219
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]ethanamine
CID 107915637
2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
4-methyl-2-(3-methylthiophen-2-yl)pyrimidine-5-carboxylic acid
CID 165448478
5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
CID 106512106

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid (CID 107915347) is 2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid is Cc1ccc(-c2ncc(C(=O)O)c(C)n2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is AQEXRADSVKJHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-7-3-4-9(11(14)5-7)12-15-6-10(13(17)18)8(2)16-12/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid?
2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 307.15 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 107915347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).