2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one

C12H18N2O2S — CID 135537400

IUPAC2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC2CCCO2)n1
InChIInChI=1S/C12H18N2O2S/c1-2-4-9-7-11(15)14-12(13-9)17-8-10-5-3-6-16-10/h7,10H,2-6,8H2,1H3,(H,13,14,15)
InChIKeyXTJWMYHXDXBQJA-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.99
Rot. Bonds5

About 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one

2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one (PubChem CID 135537400) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
PubChem CID135537400
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC2CCCO2)n1
InChIInChI=1S/C12H18N2O2S/c1-2-4-9-7-11(15)14-12(13-9)17-8-10-5-3-6-16-10/h7,10H,2-6,8H2,1H3,(H,13,14,15)
InChIKeyXTJWMYHXDXBQJA-UHFFFAOYSA-N
XLogP1.99
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-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

Related Compounds

2-[[(2R)-oxolan-2-yl]methylamino]-4-propyl-1H-pyrimidin-6-one
CID 136900705
4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 136685059
2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135690483
2-[2-(methylamino)-2-(oxolan-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136913789
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135413053
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
2-(1,2-oxazol-3-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135998670
1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one
CID 98170604
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135788762
2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136967848
2-[3-(cyclopropylamino)-2-hydroxypropyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135906782
2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685058

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one (CID 135537400) is 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC2CCCO2)n1.
What is the InChIKey of 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is XTJWMYHXDXBQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-4-9-7-11(15)14-12(13-9)17-8-10-5-3-6-16-10/h7,10H,2-6,8H2,1H3,(H,13,14,15).
What are the key properties of 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 254.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135537400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).