[6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate

C17H26F2N2O3S — CID 169034433

IUPAC[6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate
SMILESCCn1c(=O)c(C)cn(CCC(F)C(F)CCOC(=O)C(C)C)c1=S
InChIInChI=1S/C17H26F2N2O3S/c1-5-21-15(22)12(4)10-20(17(21)25)8-6-13(18)14(19)7-9-24-16(23)11(2)3/h10-11,13-14H,5-9H2,1-4H3
InChIKeyZOCZRYAYSTYJDL-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.36
Rot. Bonds9

About [6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate

[6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate (PubChem CID 169034433) has the molecular formula C17H26F2N2O3S and a molecular weight of 376.47 g/mol. Its IUPAC name is [6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate
PubChem CID169034433
Molecular FormulaC17H26F2N2O3S
Molecular Weight376.47 g/mol
Exact Mass376.16
IUPAC Name[6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate
SMILESCCn1c(=O)c(C)cn(CCC(F)C(F)CCOC(=O)C(C)C)c1=S
InChIInChI=1S/C17H26F2N2O3S/c1-5-21-15(22)12(4)10-20(17(21)25)8-6-13(18)14(19)7-9-24-16(23)11(2)3/h10-11,13-14H,5-9H2,1-4H3
InChIKeyZOCZRYAYSTYJDL-UHFFFAOYSA-N
XLogP3.36
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate?
The IUPAC name of [6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate (CID 169034433) is [6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate.
What is the SMILES notation for [6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate?
The canonical SMILES for [6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate is CCn1c(=O)c(C)cn(CCC(F)C(F)CCOC(=O)C(C)C)c1=S.
What is the InChIKey of [6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate?
The InChIKey is ZOCZRYAYSTYJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2O3S/c1-5-21-15(22)12(4)10-20(17(21)25)8-6-13(18)14(19)7-9-24-16(23)11(2)3/h10-11,13-14H,5-9H2,1-4H3.
What are the key properties of [6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate?
[6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate has a molecular weight of 376.47 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate is sourced from PubChem (CID 169034433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).