1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.

Diarylthioethers

Organic compounds

Organosulfur compounds

Thioethers

Diarylthioethers

Calculated Property

kind Value Source
logP 1.14 ALOGPS
logS -3 ALOGPS
Water Solubility 3.22e-01 g/l ALOGPS
logP 0.77 ChemAxon
IUPAC Name 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon
Traditional IUPAC Name 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-3H-pyrimidine-2,4-dione ChemAxon
Molecular Weight 294.326 ChemAxon
Monoisotopic Weight 294.067427636 ChemAxon
SMILES OCCOCN1C=C(SC2=CC=CC=C2)C(=O)NC1=O ChemAxon
Molecular Formula C13H14N2O4S ChemAxon
InChI InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18) ChemAxon
InChIKey InChIKey=YWJXYUXIPSIOGG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 78.87 ChemAxon
Refractivity 75.68 ChemAxon
Polarizability 29.35 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 9.47 ChemAxon
pKa (strongest basic) -2.7 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Uridine phosphorylase : in Escherichia coli (strain K12)