4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine

C13H13FN2O2S2 — CID 84593205

IUPAC4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
SMILESCCc1ncnc(Sc2ccc(S(C)(=O)=O)cc2)c1F
InChIInChI=1S/C13H13FN2O2S2/c1-3-11-12(14)13(16-8-15-11)19-9-4-6-10(7-5-9)20(2,17)18/h4-8H,3H2,1-2H3
InChIKeyYCFCBHZTYJBAJV-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.73
Rot. Bonds4

About 4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine

4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine (PubChem CID 84593205) has the molecular formula C13H13FN2O2S2 and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
PubChem CID84593205
Molecular FormulaC13H13FN2O2S2
Molecular Weight312.39 g/mol
Exact Mass312.04
IUPAC Name4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
SMILESCCc1ncnc(Sc2ccc(S(C)(=O)=O)cc2)c1F
InChIInChI=1S/C13H13FN2O2S2/c1-3-11-12(14)13(16-8-15-11)19-9-4-6-10(7-5-9)20(2,17)18/h4-8H,3H2,1-2H3
InChIKeyYCFCBHZTYJBAJV-UHFFFAOYSA-N
XLogP2.73
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
The IUPAC name of 4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine (CID 84593205) is 4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine.
What is the SMILES notation for 4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
The canonical SMILES for 4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine is CCc1ncnc(Sc2ccc(S(C)(=O)=O)cc2)c1F.
What is the InChIKey of 4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
The InChIKey is YCFCBHZTYJBAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S2/c1-3-11-12(14)13(16-8-15-11)19-9-4-6-10(7-5-9)20(2,17)18/h4-8H,3H2,1-2H3.
What are the key properties of 4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine has a molecular weight of 312.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine is sourced from PubChem (CID 84593205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).