3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid

C13H12N2O2 — CID 174477949

IUPAC3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid
SMILESCc1cc(Cc2cccc(C(=O)O)c2)ncn1
InChIInChI=1S/C13H12N2O2/c1-9-5-12(15-8-14-9)7-10-3-2-4-11(6-10)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyDMVMDRXSSLDACV-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.07
Rot. Bonds3

About 3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid

3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid (PubChem CID 174477949) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid
PubChem CID174477949
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid
SMILESCc1cc(Cc2cccc(C(=O)O)c2)ncn1
InChIInChI=1S/C13H12N2O2/c1-9-5-12(15-8-14-9)7-10-3-2-4-11(6-10)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyDMVMDRXSSLDACV-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-methylpyrimidin-4-yl)methyl]aniline
CID 82469362
3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid
CID 124998880
3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid
CID 116927130
4,6-dimethylpyrimidine;4-sulfanylbenzoic acid
CID 70395158
3-ethylbenzoic acid;propane
CID 177324794
3-[2-(5-methyl-2-pyridinyl)ethyl]benzoic acid
CID 174722222
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
4,6-dibenzylpyrimidine
CID 59375742
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(2-bromopropyl)benzoic acid
CID 174573518
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
2-(3-methylphenyl)-N-[(6-methylpyrimidin-4-yl)methyl]acetamide
CID 122263317

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid?
The IUPAC name of 3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid (CID 174477949) is 3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid is Cc1cc(Cc2cccc(C(=O)O)c2)ncn1.
What is the InChIKey of 3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid?
The InChIKey is DMVMDRXSSLDACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-5-12(15-8-14-9)7-10-3-2-4-11(6-10)13(16)17/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid?
3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 174477949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).