4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid

C6H5ClN2O2S — CID 133056446

IUPAC4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncnc(Cl)c1C(=O)O
InChIInChI=1S/C6H5ClN2O2S/c1-12-5-3(6(10)11)4(7)8-2-9-5/h2H,1H3,(H,10,11)
InChIKeyHFKGBKJHYNODRH-UHFFFAOYSA-N
MW204.64 g/mol
LogP1.55
Rot. Bonds2

About 4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid

4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 133056446) has the molecular formula C6H5ClN2O2S and a molecular weight of 204.64 g/mol. Its IUPAC name is 4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID133056446
Molecular FormulaC6H5ClN2O2S
Molecular Weight204.64 g/mol
Exact Mass203.98
IUPAC Name4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncnc(Cl)c1C(=O)O
InChIInChI=1S/C6H5ClN2O2S/c1-12-5-3(6(10)11)4(7)8-2-9-5/h2H,1H3,(H,10,11)
InChIKeyHFKGBKJHYNODRH-UHFFFAOYSA-N
XLogP1.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.64
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-6-methylsulfanylpyrimidine-5-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-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid (CID 133056446) is 4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid is CSc1ncnc(Cl)c1C(=O)O.
What is the InChIKey of 4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is HFKGBKJHYNODRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2S/c1-12-5-3(6(10)11)4(7)8-2-9-5/h2H,1H3,(H,10,11).
What are the key properties of 4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid?
4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 204.64 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 133056446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).