3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one

C12H20N2OS — CID 121002083

IUPAC3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one
SMILESCCCCCc1c(C)nc(SC)n(C)c1=O
InChIInChI=1S/C12H20N2OS/c1-5-6-7-8-10-9(2)13-12(16-4)14(3)11(10)15/h5-8H2,1-4H3
InChIKeyIYJBKFZCILPXOK-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.54
Rot. Bonds5

About 3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one

3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one (PubChem CID 121002083) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one
PubChem CID121002083
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one
SMILESCCCCCc1c(C)nc(SC)n(C)c1=O
InChIInChI=1S/C12H20N2OS/c1-5-6-7-8-10-9(2)13-12(16-4)14(3)11(10)15/h5-8H2,1-4H3
InChIKeyIYJBKFZCILPXOK-UHFFFAOYSA-N
XLogP2.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one (CID 121002083) is 3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one is CCCCCc1c(C)nc(SC)n(C)c1=O.
What is the InChIKey of 3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one?
The InChIKey is IYJBKFZCILPXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-5-6-7-8-10-9(2)13-12(16-4)14(3)11(10)15/h5-8H2,1-4H3.
What are the key properties of 3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one?
3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one has a molecular weight of 240.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one is sourced from PubChem (CID 121002083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).