5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one

C12H18N2OS — CID 60727702

IUPAC5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one
SMILESCC(=O)CCCSc1nc(C)c(C)c(C)n1
InChIInChI=1S/C12H18N2OS/c1-8(15)6-5-7-16-12-13-10(3)9(2)11(4)14-12/h5-7H2,1-4H3
InChIKeyDBCFMRFQZPVPOL-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.86
Rot. Bonds5

About 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one

5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one (PubChem CID 60727702) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one.

Molecular Properties

Compound Name5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one
PubChem CID60727702
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one
SMILESCC(=O)CCCSc1nc(C)c(C)c(C)n1
InChIInChI=1S/C12H18N2OS/c1-8(15)6-5-7-16-12-13-10(3)9(2)11(4)14-12/h5-7H2,1-4H3
InChIKeyDBCFMRFQZPVPOL-UHFFFAOYSA-N
XLogP2.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one?
The IUPAC name of 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one (CID 60727702) is 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one.
What is the SMILES notation for 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one?
The canonical SMILES for 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one is CC(=O)CCCSc1nc(C)c(C)c(C)n1.
What is the InChIKey of 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one?
The InChIKey is DBCFMRFQZPVPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8(15)6-5-7-16-12-13-10(3)9(2)11(4)14-12/h5-7H2,1-4H3.
What are the key properties of 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one?
5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one has a molecular weight of 238.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one is sourced from PubChem (CID 60727702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).