2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid

C12H9ClN2O2 — CID 24903647

IUPAC2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ncc(C(=O)O)cn2)cc1Cl
InChIInChI=1S/C12H9ClN2O2/c1-7-2-3-8(4-10(7)13)11-14-5-9(6-15-11)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyKTHWXELJTKPHAC-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.80
Rot. Bonds2

About 2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid

2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid (PubChem CID 24903647) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid
PubChem CID24903647
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ncc(C(=O)O)cn2)cc1Cl
InChIInChI=1S/C12H9ClN2O2/c1-7-2-3-8(4-10(7)13)11-14-5-9(6-15-11)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyKTHWXELJTKPHAC-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

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Related Compounds

2-(3-chloro-4-methylphenyl)pyrimidine-5-carbaldehyde
CID 24903646
2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
CID 82303474
4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126755771
6-(4-chloro-3-methylphenyl)pyridine-3-carboxylic acid
CID 53223511
5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 106511978
2-(4-hydroxyphenyl)pyrimidine-5-carboxylic acid
CID 135574114
2-(2,4,6-trichlorophenyl)pyrimidine-5-carboxylic acid
CID 118830549
6-amino-5-(4-chloro-3-methylphenyl)pyridine-3-carboxylic acid
CID 74888630
2-(5-methyl-3-pyridinyl)pyrimidine-5-carboxylic acid
CID 177164317
5-chloro-2-(3,4-dichlorophenyl)pyrimidine-4-carboxylic acid
CID 82168579
(3-chloro-4-methylphenyl)-(6-methyl-3-pyridinyl)methanone
CID 114971606
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid (CID 24903647) is 2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid is Cc1ccc(-c2ncc(C(=O)O)cn2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid?
The InChIKey is KTHWXELJTKPHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-7-2-3-8(4-10(7)13)11-14-5-9(6-15-11)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid?
2-(3-chloro-4-methylphenyl)pyrimidine-5-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 2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 24903647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).