4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one

C13H14N2OS — CID 135401676

IUPAC4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCc2ccccc2)n1
InChIInChI=1S/C13H14N2OS/c1-10-9-12(16)15-13(14-10)17-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,14,15,16)
InChIKeyGKKCTDUIESJHKR-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.41
Rot. Bonds4

About 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one

4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135401676) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135401676
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCc2ccccc2)n1
InChIInChI=1S/C13H14N2OS/c1-10-9-12(16)15-13(14-10)17-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,14,15,16)
InChIKeyGKKCTDUIESJHKR-UHFFFAOYSA-N
XLogP2.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-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 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (CID 135401676) is 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCCc2ccccc2)n1.
What is the InChIKey of 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is GKKCTDUIESJHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10-9-12(16)15-13(14-10)17-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,14,15,16).
What are the key properties of 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 246.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135401676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).