5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

C12H9FN2O2S — CID 23512579

IUPAC5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(-c2ccc(F)cc2)c(C(=O)O)n1
InChIInChI=1S/C12H9FN2O2S/c1-18-12-14-6-9(10(15-12)11(16)17)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,16,17)
InChIKeyXPBBMLSZHAWFLW-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.70
Rot. Bonds3

About 5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 23512579) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID23512579
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(-c2ccc(F)cc2)c(C(=O)O)n1
InChIInChI=1S/C12H9FN2O2S/c1-18-12-14-6-9(10(15-12)11(16)17)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,16,17)
InChIKeyXPBBMLSZHAWFLW-UHFFFAOYSA-N
XLogP2.70
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 23512579) is 5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is CSc1ncc(-c2ccc(F)cc2)c(C(=O)O)n1.
What is the InChIKey of 5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is XPBBMLSZHAWFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c1-18-12-14-6-9(10(15-12)11(16)17)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,16,17).
What are the key properties of 5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 23512579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).