3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid

C19H16N2O2 — CID 121285161

IUPAC3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
SMILESCc1ccc(-c2cc(C)nc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C19H16N2O2/c1-12-6-8-14(9-7-12)17-10-13(2)20-18(21-17)15-4-3-5-16(11-15)19(22)23/h3-11H,1-2H3,(H,22,23)
InChIKeyJGBAERZYFLMHTA-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.13
Rot. Bonds3

About 3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid

3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid (PubChem CID 121285161) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
PubChem CID121285161
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
SMILESCc1ccc(-c2cc(C)nc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C19H16N2O2/c1-12-6-8-14(9-7-12)17-10-13(2)20-18(21-17)15-4-3-5-16(11-15)19(22)23/h3-11H,1-2H3,(H,22,23)
InChIKeyJGBAERZYFLMHTA-UHFFFAOYSA-N
XLogP4.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid (CID 121285161) is 3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid is Cc1ccc(-c2cc(C)nc(-c3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid?
The InChIKey is JGBAERZYFLMHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-12-6-8-14(9-7-12)17-10-13(2)20-18(21-17)15-4-3-5-16(11-15)19(22)23/h3-11H,1-2H3,(H,22,23).
What are the key properties of 3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid?
3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid has a molecular weight of 304.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 121285161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).