4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid

C19H16N2O2 — CID 143218296

IUPAC4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid
SMILESCc1ccccc1-c1nccc(Cc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H16N2O2/c1-13-4-2-3-5-17(13)18-20-11-10-16(21-18)12-14-6-8-15(9-7-14)19(22)23/h2-11H,12H2,1H3,(H,22,23)
InChIKeyRXTQJXIJXMHUTR-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.74
Rot. Bonds4

About 4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid

4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid (PubChem CID 143218296) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid
PubChem CID143218296
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid
SMILESCc1ccccc1-c1nccc(Cc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H16N2O2/c1-13-4-2-3-5-17(13)18-20-11-10-16(21-18)12-14-6-8-15(9-7-14)19(22)23/h2-11H,12H2,1H3,(H,22,23)
InChIKeyRXTQJXIJXMHUTR-UHFFFAOYSA-N
XLogP3.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(chloromethyl)-2-(2-methylphenyl)pyrimidine
CID 62747241
4-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]methyl]benzoic acid
CID 118899143
3-benzyl-4-methylbenzoic acid
CID 22349488
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
5-(2,2-dimethylpropanoyl)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid
CID 82170395
6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone
CID 161401140
2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid
CID 82169183
acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene
CID 157146063
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
4-[[(3-methylpyridine-2-carbonyl)amino]methyl]benzoic acid
CID 62341325
4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967635
4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid
CID 99942334

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid (CID 143218296) is 4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid is Cc1ccccc1-c1nccc(Cc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid?
The InChIKey is RXTQJXIJXMHUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-13-4-2-3-5-17(13)18-20-11-10-16(21-18)12-14-6-8-15(9-7-14)19(22)23/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of 4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid?
4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid has a molecular weight of 304.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylphenyl)pyrimidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 143218296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).