2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid

C7H6N2O3S — CID 117213059

IUPAC2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid
SMILESCSC(=O)c1nccc(C(=O)O)n1
InChIInChI=1S/C7H6N2O3S/c1-13-7(12)5-8-3-2-4(9-5)6(10)11/h2-3H,1H3,(H,10,11)
InChIKeyRDPOFLVHVGLPEW-UHFFFAOYSA-N
MW198.20 g/mol
LogP0.68
Rot. Bonds2

About 2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid

2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid (PubChem CID 117213059) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is 2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid
PubChem CID117213059
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC Name2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid
SMILESCSC(=O)c1nccc(C(=O)O)n1
InChIInChI=1S/C7H6N2O3S/c1-13-7(12)5-8-3-2-4(9-5)6(10)11/h2-3H,1H3,(H,10,11)
InChIKeyRDPOFLVHVGLPEW-UHFFFAOYSA-N
XLogP0.68
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(pyrrolidine-1-carbonyl)pyrimidine-4-carboxylic acid
CID 117212993
2-bromopyrimidine-4-carboxylic acid
CID 72710417
2-(hydroxymethyl)pyrimidine-4-carboxylic acid
CID 105430018
2-pyridin-3-yloxycarbonylpyrimidine-4-carboxylic acid
CID 117213051
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-(2-methylpropyl)pyrimidine-4-carboxylic acid
CID 62749024
2-(2,2-dimethylhydrazinyl)pyrimidine-4-carboxylic acid
CID 107554298
2-cyclobutylpyrimidine-4-carboxylic acid
CID 64985955
6-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555192
2-[4-(trifluoromethyl)phenoxy]carbonylpyrimidine-4-carboxylic acid
CID 117213044
2-(2,2-difluoroethoxy)pyrimidine-4-carboxylic acid
CID 107555001
2-(2-methoxyethoxy)pyrimidine-4-carboxylic acid
CID 107554746

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid (CID 117213059) is 2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid is CSC(=O)c1nccc(C(=O)O)n1.
What is the InChIKey of 2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid?
The InChIKey is RDPOFLVHVGLPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S/c1-13-7(12)5-8-3-2-4(9-5)6(10)11/h2-3H,1H3,(H,10,11).
What are the key properties of 2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid?
2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid has a molecular weight of 198.20 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 117213059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).