[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C11H11FN4O3S2 — CID 168675810

IUPAC[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCSc1ncc(C#N)c(N2CC(CS(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C11H11FN4O3S2/c1-20-11-14-4-8(3-13)10(15-11)16-5-7(2-9(16)17)6-21(12,18)19/h4,7H,2,5-6H2,1H3
InChIKeyGSYOMBMTYVUEBE-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.72
Rot. Bonds4

About [1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675810) has the molecular formula C11H11FN4O3S2 and a molecular weight of 330.37 g/mol. Its IUPAC name is [1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675810
Molecular FormulaC11H11FN4O3S2
Molecular Weight330.37 g/mol
Exact Mass330.03
IUPAC Name[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCSc1ncc(C#N)c(N2CC(CS(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C11H11FN4O3S2/c1-20-11-14-4-8(3-13)10(15-11)16-5-7(2-9(16)17)6-21(12,18)19/h4,7H,2,5-6H2,1H3
InChIKeyGSYOMBMTYVUEBE-UHFFFAOYSA-N
XLogP0.72
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675810) is [1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CSc1ncc(C#N)c(N2CC(CS(=O)(=O)F)CC2=O)n1.
What is the InChIKey of [1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is GSYOMBMTYVUEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3S2/c1-20-11-14-4-8(3-13)10(15-11)16-5-7(2-9(16)17)6-21(12,18)19/h4,7H,2,5-6H2,1H3.
What are the key properties of [1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 330.37 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).