1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone

C13H18N4O3S — CID 71419279

IUPAC1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESC=Cc1cc(N2CCN(C(C)=O)CC2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C13H18N4O3S/c1-4-11-9-12(15-13(14-11)21(3,19)20)17-7-5-16(6-8-17)10(2)18/h4,9H,1,5-8H2,2-3H3
InChIKeyOCUILEPJRRYQIH-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.19
Rot. Bonds3

About 1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone

1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 71419279) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID71419279
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESC=Cc1cc(N2CCN(C(C)=O)CC2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C13H18N4O3S/c1-4-11-9-12(15-13(14-11)21(3,19)20)17-7-5-16(6-8-17)10(2)18/h4,9H,1,5-8H2,2-3H3
InChIKeyOCUILEPJRRYQIH-UHFFFAOYSA-N
XLogP0.19
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 71419279) is 1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone is C=Cc1cc(N2CCN(C(C)=O)CC2)nc(S(C)(=O)=O)n1.
What is the InChIKey of 1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is OCUILEPJRRYQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-4-11-9-12(15-13(14-11)21(3,19)20)17-7-5-16(6-8-17)10(2)18/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone?
1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 310.38 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethenyl-2-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71419279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).