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

C13H11ClN2O2 — CID 82168607

IUPAC5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid
SMILESCc1cccc(Cc2ncc(Cl)c(C(=O)O)n2)c1
InChIInChI=1S/C13H11ClN2O2/c1-8-3-2-4-9(5-8)6-11-15-7-10(14)12(16-11)13(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyIGJIQSWIWKPTAW-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.73
Rot. Bonds3

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

5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid (PubChem CID 82168607) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid
PubChem CID82168607
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid
SMILESCc1cccc(Cc2ncc(Cl)c(C(=O)O)n2)c1
InChIInChI=1S/C13H11ClN2O2/c1-8-3-2-4-9(5-8)6-11-15-7-10(14)12(16-11)13(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyIGJIQSWIWKPTAW-UHFFFAOYSA-N
XLogP2.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-2-[(3-methylphenyl)methyl]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

Related Compounds

5-chloro-2-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168616
[2-[(3-methylphenyl)methyl]pyrimidin-5-yl]methanol
CID 62757531
4-chloro-6-ethoxy-2-[(3-methylphenyl)methyl]pyrimidine
CID 82169566
5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168685
2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004
5-chloro-2-[methyl-[(3-methylphenyl)methyl]amino]pyridine-4-carboxylic acid
CID 114919313
5-chloro-2-[(2-methoxyphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82168643
N-methyl-1-[2-[(3-methylphenyl)methyl]pyrimidin-5-yl]methanamine
CID 62757123
1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid
CID 117224892
5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid
CID 156842703
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62771097

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid (CID 82168607) is 5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid is Cc1cccc(Cc2ncc(Cl)c(C(=O)O)n2)c1.
What is the InChIKey of 5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid?
The InChIKey is IGJIQSWIWKPTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-8-3-2-4-9(5-8)6-11-15-7-10(14)12(16-11)13(17)18/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid?
5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid has a molecular weight of 262.70 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82168607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).