4-(4-methylpyrimidin-5-yl)benzoic acid

C12H10N2O2 — CID 105467481

IUPAC4-(4-methylpyrimidin-5-yl)benzoic acid
SMILESCc1ncncc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H10N2O2/c1-8-11(6-13-7-14-8)9-2-4-10(5-3-9)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyLMEPXYRIKZMTAT-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.15
Rot. Bonds2

About 4-(4-methylpyrimidin-5-yl)benzoic acid

4-(4-methylpyrimidin-5-yl)benzoic acid (PubChem CID 105467481) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-(4-methylpyrimidin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-methylpyrimidin-5-yl)benzoic acid
PubChem CID105467481
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name4-(4-methylpyrimidin-5-yl)benzoic acid
SMILESCc1ncncc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H10N2O2/c1-8-11(6-13-7-14-8)9-2-4-10(5-3-9)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyLMEPXYRIKZMTAT-UHFFFAOYSA-N
XLogP2.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylpyrimidin-5-yl)pyrimidine-4-carboxylic acid
CID 83821602
4-(1,3,5-triazin-2-yl)benzoic acid
CID 21314401
(2R)-2-amino-2-[4-(4-methylpyrimidin-5-yl)phenyl]ethanol
CID 170955677
4-methyl-3-quinazolin-6-ylbenzoic acid
CID 58829177
4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]benzoic acid
CID 162757092
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
4-(6-amino-2-methyl-3-pyridinyl)benzoic acid;hydrochloride
CID 70295713
4,6-dimethyl-2-pyridin-4-ylpyrimidine;ethane;4-methyl-5-phenylpyrimidine
CID 170732041
indigane;4-methylbenzoic acid
CID 173230327
CID 158355468
CID 158355468
alumane;4-methylbenzoic acid
CID 173230362
sodium 4-methylbenzoic acid
CID 164511663

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrimidin-5-yl)benzoic acid?
The IUPAC name of 4-(4-methylpyrimidin-5-yl)benzoic acid (CID 105467481) is 4-(4-methylpyrimidin-5-yl)benzoic acid.
What is the SMILES notation for 4-(4-methylpyrimidin-5-yl)benzoic acid?
The canonical SMILES for 4-(4-methylpyrimidin-5-yl)benzoic acid is Cc1ncncc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-methylpyrimidin-5-yl)benzoic acid?
The InChIKey is LMEPXYRIKZMTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8-11(6-13-7-14-8)9-2-4-10(5-3-9)12(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 4-(4-methylpyrimidin-5-yl)benzoic acid?
4-(4-methylpyrimidin-5-yl)benzoic acid has a molecular weight of 214.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrimidin-5-yl)benzoic acid is sourced from PubChem (CID 105467481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).