6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL

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 3.42 ALOGPS
logS -4.7 ALOGPS
Water Solubility 7.88e-03 g/l ALOGPS
logP 4.14 ChemAxon
IUPAC Name 6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon
Traditional IUPAC Name 6-benzyl-1-[(benzyloxy)methyl]-5-isopropyl-3H-pyrimidine-2,4-dione ChemAxon
Molecular Weight 364.4376 ChemAxon
Monoisotopic Weight 364.178692644 ChemAxon
SMILES CC(C)C1=C(CC2=CC=CC=C2)N(COCC2=CC=CC=C2)C(=O)NC1=O ChemAxon
Molecular Formula C22H24N2O3 ChemAxon
InChI InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26) ChemAxon
InChIKey InChIKey=KSAAUHMSLCPIEX-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 58.64 ChemAxon
Refractivity 105.28 ChemAxon
Polarizability 39.6 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 10.23 ChemAxon
pKa (strongest basic) -3.9 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

  • Gag-Pol polyprotein : in HIV-1