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

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring,which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Pyrimidones

Organic compounds

Organoheterocyclic compounds

Diazines

Pyrimidines and pyrimidine derivatives

Calculated Property

kind Value Source
logP 0.48 ALOGPS
logS -2.5 ALOGPS
Water Solubility 8.18e-01 g/l ALOGPS
logP 0.72 ChemAxon
IUPAC Name 5-benzyl-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon
Traditional IUPAC Name 5-benzylacyclouridine ChemAxon
Molecular Weight 276.2878 ChemAxon
Monoisotopic Weight 276.11100701 ChemAxon
SMILES OCCOCN1C=C(CC2=CC=CC=C2)C(=O)NC1=O ChemAxon
Molecular Formula C14H16N2O4 ChemAxon
InChI InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19) ChemAxon
InChIKey InChIKey=SPJAGILXQBHHSZ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 78.87 ChemAxon
Refractivity 72.06 ChemAxon
Polarizability 28.24 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 9.95 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)
  • Uridine phosphorylase 1 : in Human