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

C12H9ClN2O2 — CID 156842703

IUPAC5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)ncc2Cl)c1
InChIInChI=1S/C12H9ClN2O2/c1-7-3-2-4-8(5-7)10-9(13)6-14-11(15-10)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyYLDIASSKUNKKSR-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.80
Rot. Bonds2

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

5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid (PubChem CID 156842703) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid
PubChem CID156842703
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)ncc2Cl)c1
InChIInChI=1S/C12H9ClN2O2/c1-7-3-2-4-8(5-7)10-9(13)6-14-11(15-10)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyYLDIASSKUNKKSR-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

5-chloro-4-phenylpyrimidine-2-carboxylic acid
CID 156842588
4-(3-fluorophenyl)-5-methylpyrimidine-2-carboxylic acid
CID 156842765
5-chloro-4-(2-chlorophenyl)pyrimidine-2-carboxylic acid
CID 156842574
3,6-dimethyl-2-(3-methylphenyl)pyridine-4-carboxylic acid
CID 170962767
2-chloro-5-(3-methylphenyl)pyridine-3-carboxylic acid
CID 53222523
5-(3-methylphenyl)-1,2,4-thiadiazole-3-carboxylic acid
CID 83889371
5-chloro-4-(2,4-difluorophenyl)pyrimidine-2-carboxylic acid
CID 156842759
methyl 5-(3-methylphenyl)pyrimidine-2-carboxylate
CID 142526825
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
2-(3-methylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82821422
5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168607
6-(3-methylphenyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 83711439

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid (CID 156842703) is 5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid is Cc1cccc(-c2nc(C(=O)O)ncc2Cl)c1.
What is the InChIKey of 5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid?
The InChIKey is YLDIASSKUNKKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-7-3-2-4-8(5-7)10-9(13)6-14-11(15-10)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid?
5-chloro-4-(3-methylphenyl)pyrimidine-2-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 5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 156842703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).