3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid

C18H14N2O2 — CID 11580141

IUPAC3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
SMILESCc1ccc(-c2nccc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C18H14N2O2/c1-12-5-7-13(8-6-12)17-19-10-9-16(20-17)14-3-2-4-15(11-14)18(21)22/h2-11H,1H3,(H,21,22)
InChIKeyFMPHCQDFHCOVSR-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.82
Rot. Bonds3

About 3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid

3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid (PubChem CID 11580141) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
PubChem CID11580141
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
SMILESCc1ccc(-c2nccc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C18H14N2O2/c1-12-5-7-13(8-6-12)17-19-10-9-16(20-17)14-3-2-4-15(11-14)18(21)22/h2-11H,1H3,(H,21,22)
InChIKeyFMPHCQDFHCOVSR-UHFFFAOYSA-N
XLogP3.82
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
CID 11523191
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
3-(4-tert-butylpyrimidin-2-yl)benzoic acid
CID 116900113
3-(2-ethylpyrimidin-4-yl)benzoic acid
CID 105485424
3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54097224
3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
CID 121285161
3-(2-hydrazinylpyrimidin-4-yl)benzoic acid
CID 127031221
2-(2-pyridin-4-ylpyrimidin-4-yl)pyridine-4-carboxylic acid
CID 56861601
3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline
CID 116898999
2-phenyl-4-[3-[3-[4-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]pyrimidine
CID 178054234
2,4-bis(4-phenylphenyl)pyrimidine
CID 138636531
4-(4-methylpyrimidin-2-yl)benzoic acid
CID 105467466

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid (CID 11580141) is 3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid is Cc1ccc(-c2nccc(-c3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid?
The InChIKey is FMPHCQDFHCOVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-12-5-7-13(8-6-12)17-19-10-9-16(20-17)14-3-2-4-15(11-14)18(21)22/h2-11H,1H3,(H,21,22).
What are the key properties of 3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid?
3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 11580141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).