5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one

C13H12N2O3S — CID 666626

IUPAC5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)c1c(O)n(C)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C13H12N2O3S/c1-8(16)10-11(17)14(2)13(19)15(12(10)18)9-6-4-3-5-7-9/h3-7,17H,1-2H3
InChIKeyHIZPBQWKFASUNY-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.81
Rot. Bonds2

About 5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one

5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 666626) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one
PubChem CID666626
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)c1c(O)n(C)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C13H12N2O3S/c1-8(16)10-11(17)14(2)13(19)15(12(10)18)9-6-4-3-5-7-9/h3-7,17H,1-2H3
InChIKeyHIZPBQWKFASUNY-UHFFFAOYSA-N
XLogP1.81
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one (CID 666626) is 5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one is CC(=O)c1c(O)n(C)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HIZPBQWKFASUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8(16)10-11(17)14(2)13(19)15(12(10)18)9-6-4-3-5-7-9/h3-7,17H,1-2H3.
What are the key properties of 5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one?
5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 276.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 666626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).