2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid

C6H5ClN2O2S — CID 83852158

IUPAC2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)nc(Cl)n1
InChIInChI=1S/C6H5ClN2O2S/c1-12-4-2-3(5(10)11)8-6(7)9-4/h2H,1H3,(H,10,11)
InChIKeyVQQQPMGAXDUGGP-UHFFFAOYSA-N
MW204.64 g/mol
LogP1.55
Rot. Bonds2

About 2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid

2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 83852158) has the molecular formula C6H5ClN2O2S and a molecular weight of 204.64 g/mol. Its IUPAC name is 2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID83852158
Molecular FormulaC6H5ClN2O2S
Molecular Weight204.64 g/mol
Exact Mass203.98
IUPAC Name2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)nc(Cl)n1
InChIInChI=1S/C6H5ClN2O2S/c1-12-4-2-3(5(10)11)8-6(7)9-4/h2H,1H3,(H,10,11)
InChIKeyVQQQPMGAXDUGGP-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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid (CID 83852158) is 2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid is CSc1cc(C(=O)O)nc(Cl)n1.
What is the InChIKey of 2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is VQQQPMGAXDUGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2S/c1-12-4-2-3(5(10)11)8-6(7)9-4/h2H,1H3,(H,10,11).
What are the key properties of 2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid?
2-chloro-6-methylsulfanylpyrimidine-4-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 2-chloro-6-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 83852158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).