5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid

C6H5ClN2O2S — CID 725711

IUPAC5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
InChIKeySEPCYCDQJZTPHO-UHFFFAOYSA-N
MW204.64 g/mol
LogP1.55
Rot. Bonds2

About 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid

5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 725711) has the molecular formula C6H5ClN2O2S and a molecular weight of 204.64 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID725711
Molecular FormulaC6H5ClN2O2S
Molecular Weight204.64 g/mol
Exact Mass203.98
IUPAC Name5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
InChIKeySEPCYCDQJZTPHO-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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Related Compounds

5-Chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 2312491
5-Bromo-2-(methylthio)pyrimidine-4-carboxylic Acid
CID 291786
5-Chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid
CID 2325055
5-Chloropyrimidine-4-carboxylic acid
CID 20029396
5-Chloro-2-methanesulfonylpyrimidine-4-carboxylic acid
CID 1241459
5-Chloro-2-(4-morpholinyl)-4-pyrimidinecarboxylic acid
CID 2324915
5-Bromo-2-methanesulfonylpyrimidine-4-carboxylic acid
CID 4913384
2-[Butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid
CID 2312489
5-Chloro-2-(1-methylethyl)-4-pyrimidinecarboxylic acid
CID 47002314
Ethyl 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 854805
5-Chloro-2-(diethylamino)pyrimidine-4-carboxylic acid
CID 2312493
Methyl 5-chloro-2-methanesulfonylpyrimidine-4-carboxylate
CID 8122224

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 725711) is 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid is CSc1ncc(Cl)c(C(=O)O)n1.
What is the InChIKey of 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is SEPCYCDQJZTPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11).
What are the key properties of 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid?
5-chloro-2-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 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 725711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).