3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one

C11H18N2O2S — CID 104863743

IUPAC3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one
SMILESCCSCCCn1c(OC)nc(C)cc1=O
InChIInChI=1S/C11H18N2O2S/c1-4-16-7-5-6-13-10(14)8-9(2)12-11(13)15-3/h8H,4-7H2,1-3H3
InChIKeyOENYYGCJARPGSG-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.70
Rot. Bonds6

About 3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one

3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 104863743) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one
PubChem CID104863743
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one
SMILESCCSCCCn1c(OC)nc(C)cc1=O
InChIInChI=1S/C11H18N2O2S/c1-4-16-7-5-6-13-10(14)8-9(2)12-11(13)15-3/h8H,4-7H2,1-3H3
InChIKeyOENYYGCJARPGSG-UHFFFAOYSA-N
XLogP1.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one (CID 104863743) is 3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one is CCSCCCn1c(OC)nc(C)cc1=O.
What is the InChIKey of 3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is OENYYGCJARPGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-16-7-5-6-13-10(14)8-9(2)12-11(13)15-3/h8H,4-7H2,1-3H3.
What are the key properties of 3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one?
3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 242.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropyl)-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 104863743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).