6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid

C12H9ClN2O2 — CID 82168765

IUPAC6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1ccccc1-c1nc(Cl)cc(C(=O)O)n1
InChIInChI=1S/C12H9ClN2O2/c1-7-4-2-3-5-8(7)11-14-9(12(16)17)6-10(13)15-11/h2-6H,1H3,(H,16,17)
InChIKeyXKGHDLMDAFDTDR-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.80
Rot. Bonds2

About 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid

6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid (PubChem CID 82168765) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid
PubChem CID82168765
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1ccccc1-c1nc(Cl)cc(C(=O)O)n1
InChIInChI=1S/C12H9ClN2O2/c1-7-4-2-3-5-8(7)11-14-9(12(16)17)6-10(13)15-11/h2-6H,1H3,(H,16,17)
InChIKeyXKGHDLMDAFDTDR-UHFFFAOYSA-N
XLogP2.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid (CID 82168765) is 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid is Cc1ccccc1-c1nc(Cl)cc(C(=O)O)n1.
What is the InChIKey of 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is XKGHDLMDAFDTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-7-4-2-3-5-8(7)11-14-9(12(16)17)6-10(13)15-11/h2-6H,1H3,(H,16,17).
What are the key properties of 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid?
6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 248.67 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82168765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).