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

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Phenol ethers

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenol ethers

Calculated Property

kind Value Source
logP 2.04 ALOGPS
logS -4.8 ALOGPS
Water Solubility 6.09e-03 g/l ALOGPS
logP 2.28 ChemAxon
IUPAC Name 5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon
Traditional IUPAC Name 5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione ChemAxon
Molecular Weight 382.4098 ChemAxon
Monoisotopic Weight 382.152871824 ChemAxon
SMILES OCCOCN1C=C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)C(=O)NC1=O ChemAxon
Molecular Formula C21H22N2O5 ChemAxon
InChI InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26) ChemAxon
InChIKey InChIKey=CSXNPJKDZKLDET-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 88.1 ChemAxon
Refractivity 103.14 ChemAxon
Polarizability 40.11 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 5 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 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Uridine phosphorylase : in Escherichia coli (strain K12)