[6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate

C15H21FN2O4S — CID 169034442

IUPAC[6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCC(=O)n1cc(F)c(=S)n(C)c1=O
InChIInChI=1S/C15H21FN2O4S/c1-10(2)14(20)22-8-6-4-5-7-12(19)18-9-11(16)13(23)17(3)15(18)21/h9-10H,4-8H2,1-3H3
InChIKeyZKXXWUADDDBQLC-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.46
Rot. Bonds7

About [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate

[6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate (PubChem CID 169034442) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
PubChem CID169034442
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name[6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCC(=O)n1cc(F)c(=S)n(C)c1=O
InChIInChI=1S/C15H21FN2O4S/c1-10(2)14(20)22-8-6-4-5-7-12(19)18-9-11(16)13(23)17(3)15(18)21/h9-10H,4-8H2,1-3H3
InChIKeyZKXXWUADDDBQLC-UHFFFAOYSA-N
XLogP2.46
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The IUPAC name of [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate (CID 169034442) is [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate.
What is the SMILES notation for [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The canonical SMILES for [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate is CC(C)C(=O)OCCCCCC(=O)n1cc(F)c(=S)n(C)c1=O.
What is the InChIKey of [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The InChIKey is ZKXXWUADDDBQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-10(2)14(20)22-8-6-4-5-7-12(19)18-9-11(16)13(23)17(3)15(18)21/h9-10H,4-8H2,1-3H3.
What are the key properties of [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
[6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate has a molecular weight of 344.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate is sourced from PubChem (CID 169034442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).