4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid

C6H5FN2O2S — CID 10103937

IUPAC4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(F)n1
InChIInChI=1S/C6H5FN2O2S/c1-12-6-8-2-3(5(10)11)4(7)9-6/h2H,1H3,(H,10,11)
InChIKeyYZTNBVAZTXMVJJ-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.04
Rot. Bonds2

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

4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 10103937) has the molecular formula C6H5FN2O2S and a molecular weight of 188.18 g/mol. Its IUPAC name is 4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID10103937
Molecular FormulaC6H5FN2O2S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Name4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(F)n1
InChIInChI=1S/C6H5FN2O2S/c1-12-6-8-2-3(5(10)11)4(7)9-6/h2H,1H3,(H,10,11)
InChIKeyYZTNBVAZTXMVJJ-UHFFFAOYSA-N
XLogP1.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimidine-5-carboxylic acid
CID 78346
4-Amino-2-methylpyrimidine-5-carboxylic acid
CID 345536
2-aminopyrimidine-5-carboxylic Acid
CID 7020367
2-Tert-butylpyrimidine-5-carboxylic acid
CID 824799
4-Aminopyrimidine-5-carboxylic acid
CID 1201440
2-(Methylthio)pyrimidine-5-carboxylic acid
CID 3631794
2-Methoxypyrimidine-5-carboxylic acid
CID 6486618
2-Dimethylamino-pyrimidine-5-carboxylic acid
CID 255081
2,4-Diaminopyrimidine-5-carboxylic acid
CID 222670
2-Chloropyrimidine-5-carboxylic acid
CID 11094906
Methyl 2-(Methylthio)pyrimidine-5-carboxylate
CID 11194721
4-Amino-2-(ethylthio)pyrimidine-5-carboxylic acid
CID 275300

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 10103937) is 4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(F)n1.
What is the InChIKey of 4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is YZTNBVAZTXMVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O2S/c1-12-6-8-2-3(5(10)11)4(7)9-6/h2H,1H3,(H,10,11).
What are the key properties of 4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 10103937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).