2-chloropyrimidine-4-carboxylic acid

C5H3ClN2O2 — CID 22135751

IUPAC2-chloropyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Cl)n1
InChIInChI=1S/C5H3ClN2O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)
InChIKeyYMDSUQSBJRDYLI-UHFFFAOYSA-N
MW158.54 g/mol
LogP0.83
Rot. Bonds1

About 2-chloropyrimidine-4-carboxylic acid

2-chloropyrimidine-4-carboxylic acid (PubChem CID 22135751) has the molecular formula C5H3ClN2O2 and a molecular weight of 158.54 g/mol. Its IUPAC name is 2-chloropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloropyrimidine-4-carboxylic acid
PubChem CID22135751
Molecular FormulaC5H3ClN2O2
Molecular Weight158.54 g/mol
Exact Mass157.99
IUPAC Name2-chloropyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Cl)n1
InChIInChI=1S/C5H3ClN2O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)
InChIKeyYMDSUQSBJRDYLI-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 2-chloropyrimidine-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 2-chloropyrimidine-4-carboxylic acid?
The IUPAC name of 2-chloropyrimidine-4-carboxylic acid (CID 22135751) is 2-chloropyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-chloropyrimidine-4-carboxylic acid?
The canonical SMILES for 2-chloropyrimidine-4-carboxylic acid is O=C(O)c1ccnc(Cl)n1.
What is the InChIKey of 2-chloropyrimidine-4-carboxylic acid?
The InChIKey is YMDSUQSBJRDYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10).
What are the key properties of 2-chloropyrimidine-4-carboxylic acid?
2-chloropyrimidine-4-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 2-chloropyrimidine-4-carboxylic acid is sourced from PubChem (CID 22135751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).