3-(2-ethylpyrimidin-4-yl)benzoic acid

C13H12N2O2 — CID 105485424

IUPAC3-(2-ethylpyrimidin-4-yl)benzoic acid
SMILESCCc1nccc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H12N2O2/c1-2-12-14-7-6-11(15-12)9-4-3-5-10(8-9)13(16)17/h3-8H,2H2,1H3,(H,16,17)
InChIKeyXNPQKJPBIMXQNC-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.40
Rot. Bonds3

About 3-(2-ethylpyrimidin-4-yl)benzoic acid

3-(2-ethylpyrimidin-4-yl)benzoic acid (PubChem CID 105485424) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(2-ethylpyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-ethylpyrimidin-4-yl)benzoic acid
PubChem CID105485424
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(2-ethylpyrimidin-4-yl)benzoic acid
SMILESCCc1nccc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H12N2O2/c1-2-12-14-7-6-11(15-12)9-4-3-5-10(8-9)13(16)17/h3-8H,2H2,1H3,(H,16,17)
InChIKeyXNPQKJPBIMXQNC-UHFFFAOYSA-N
XLogP2.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
CID 11523191
3-(2-hydrazinylpyrimidin-4-yl)benzoic acid
CID 127031221
2-[2-(2-methylpropyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 56878845
3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid
CID 116900061
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid
CID 59154234
3-(4-tert-butylpyrimidin-2-yl)benzoic acid
CID 116900113
2-[2-(3-methylbutyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 56874192
2-ethyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-5-carboxamide
CID 50959450
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-quinolin-7-ylbenzoic acid
CID 81224892
N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine
CID 116898543

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpyrimidin-4-yl)benzoic acid?
The IUPAC name of 3-(2-ethylpyrimidin-4-yl)benzoic acid (CID 105485424) is 3-(2-ethylpyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 3-(2-ethylpyrimidin-4-yl)benzoic acid?
The canonical SMILES for 3-(2-ethylpyrimidin-4-yl)benzoic acid is CCc1nccc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-(2-ethylpyrimidin-4-yl)benzoic acid?
The InChIKey is XNPQKJPBIMXQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-12-14-7-6-11(15-12)9-4-3-5-10(8-9)13(16)17/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of 3-(2-ethylpyrimidin-4-yl)benzoic acid?
3-(2-ethylpyrimidin-4-yl)benzoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 105485424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).