1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-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 1.73 ALOGPS
logS -4.5 ALOGPS
Water Solubility 1.22e-02 g/l ALOGPS
logP 2.42 ChemAxon
IUPAC Name 5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon
Traditional IUPAC Name 5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione ChemAxon
Molecular Weight 398.4092 ChemAxon
Monoisotopic Weight 398.147786446 ChemAxon
SMILES OCCOCN1C(=O)NC(=O)C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)=C1O ChemAxon
Molecular Formula C21H22N2O6 ChemAxon
InChI InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27) ChemAxon
InChIKey InChIKey=CAWXCABXSPTFRN-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 108.33 ChemAxon
Refractivity 114.42 ChemAxon
Polarizability 40.95 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 6.64 ChemAxon
pKa (strongest basic) -2.7 ChemAxon
Physiological Charge -1 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)