1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone

C11H14N2OS — CID 80638095

IUPAC1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C2CCCS2)nc1C
InChIInChI=1S/C11H14N2OS/c1-7-9(8(2)14)6-12-11(13-7)10-4-3-5-15-10/h6,10H,3-5H2,1-2H3
InChIKeyDMUCNGITQSKCLW-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.56
Rot. Bonds2

About 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone

1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone (PubChem CID 80638095) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone
PubChem CID80638095
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C2CCCS2)nc1C
InChIInChI=1S/C11H14N2OS/c1-7-9(8(2)14)6-12-11(13-7)10-4-3-5-15-10/h6,10H,3-5H2,1-2H3
InChIKeyDMUCNGITQSKCLW-UHFFFAOYSA-N
XLogP2.56
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone 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 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone (CID 80638095) is 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(C2CCCS2)nc1C.
What is the InChIKey of 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone?
The InChIKey is DMUCNGITQSKCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-7-9(8(2)14)6-12-11(13-7)10-4-3-5-15-10/h6,10H,3-5H2,1-2H3.
What are the key properties of 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone?
1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone has a molecular weight of 222.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 80638095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).