4-chloropyrimidine-2-carboxylic acid

C5H3ClN2O2 — CID 46911845

IUPAC4-chloropyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(Cl)n1
InChIInChI=1S/C5H3ClN2O2/c6-3-1-2-7-4(8-3)5(9)10/h1-2H,(H,9,10)
InChIKeyUURIMXSRDJGGFO-UHFFFAOYSA-N
MW158.54 g/mol
LogP0.83
Rot. Bonds1

About 4-chloropyrimidine-2-carboxylic acid

4-chloropyrimidine-2-carboxylic acid (PubChem CID 46911845) has the molecular formula C5H3ClN2O2 and a molecular weight of 158.54 g/mol. Its IUPAC name is 4-chloropyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-chloropyrimidine-2-carboxylic acid
PubChem CID46911845
Molecular FormulaC5H3ClN2O2
Molecular Weight158.54 g/mol
Exact Mass157.99
IUPAC Name4-chloropyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(Cl)n1
InChIInChI=1S/C5H3ClN2O2/c6-3-1-2-7-4(8-3)5(9)10/h1-2H,(H,9,10)
InChIKeyUURIMXSRDJGGFO-UHFFFAOYSA-N
XLogP0.83
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.54
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloropyrimidine-2-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 4-chloropyrimidine-2-carboxylic acid?
The IUPAC name of 4-chloropyrimidine-2-carboxylic acid (CID 46911845) is 4-chloropyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-chloropyrimidine-2-carboxylic acid?
The canonical SMILES for 4-chloropyrimidine-2-carboxylic acid is O=C(O)c1nccc(Cl)n1.
What is the InChIKey of 4-chloropyrimidine-2-carboxylic acid?
The InChIKey is UURIMXSRDJGGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2O2/c6-3-1-2-7-4(8-3)5(9)10/h1-2H,(H,9,10).
What are the key properties of 4-chloropyrimidine-2-carboxylic acid?
4-chloropyrimidine-2-carboxylic acid has a molecular weight of 158.54 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyrimidine-2-carboxylic acid is sourced from PubChem (CID 46911845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).