5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one

C9H14N2OS — CID 104863724

IUPAC5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one
SMILESCSCCCn1cc(C)cnc1=O
InChIInChI=1S/C9H14N2OS/c1-8-6-10-9(12)11(7-8)4-3-5-13-2/h6-7H,3-5H2,1-2H3
InChIKeyOHKMKDGDTAPUKP-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.30
Rot. Bonds4

About 5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one

5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one (PubChem CID 104863724) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one.

Molecular Properties

Compound Name5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one
PubChem CID104863724
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one
SMILESCSCCCn1cc(C)cnc1=O
InChIInChI=1S/C9H14N2OS/c1-8-6-10-9(12)11(7-8)4-3-5-13-2/h6-7H,3-5H2,1-2H3
InChIKeyOHKMKDGDTAPUKP-UHFFFAOYSA-N
XLogP1.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.30
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 5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one?
The IUPAC name of 5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one (CID 104863724) is 5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one.
What is the SMILES notation for 5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one?
The canonical SMILES for 5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one is CSCCCn1cc(C)cnc1=O.
What is the InChIKey of 5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one?
The InChIKey is OHKMKDGDTAPUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-8-6-10-9(12)11(7-8)4-3-5-13-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one?
5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methylsulfanylpropyl)pyrimidin-2-one is sourced from PubChem (CID 104863724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).