3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one

C9H14N2OS — CID 22406451

IUPAC3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one
SMILESCCCc1cc(=O)n(C)c(SC)n1
InChIInChI=1S/C9H14N2OS/c1-4-5-7-6-8(12)11(2)9(10-7)13-3/h6H,4-5H2,1-3H3
InChIKeyZGLRGOYVKHGLMJ-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.45
Rot. Bonds3

About 3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one

3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one (PubChem CID 22406451) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one
PubChem CID22406451
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one
SMILESCCCc1cc(=O)n(C)c(SC)n1
InChIInChI=1S/C9H14N2OS/c1-4-5-7-6-8(12)11(2)9(10-7)13-3/h6H,4-5H2,1-3H3
InChIKeyZGLRGOYVKHGLMJ-UHFFFAOYSA-N
XLogP1.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one (CID 22406451) is 3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one is CCCc1cc(=O)n(C)c(SC)n1.
What is the InChIKey of 3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one?
The InChIKey is ZGLRGOYVKHGLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-4-5-7-6-8(12)11(2)9(10-7)13-3/h6H,4-5H2,1-3H3.
What are the key properties of 3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one?
3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfanyl-6-propylpyrimidin-4-one is sourced from PubChem (CID 22406451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).