6-BENZYL-1-ETHOXYMETHYL-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 2.57 ALOGPS
logS -3.4 ALOGPS
Water Solubility 1.16e-01 g/l ALOGPS
logP 2.77 ChemAxon
IUPAC Name 6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon
Traditional IUPAC Name emivirine ChemAxon
Molecular Weight 302.3682 ChemAxon
Monoisotopic Weight 302.16304258 ChemAxon
SMILES CCOCN1C(=O)NC(=O)C(C(C)C)=C1CC1=CC=CC=C1 ChemAxon
Molecular Formula C17H22N2O3 ChemAxon
InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21) ChemAxon
InChIKey InChIKey=MLILORUFDVLTSP-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 58.64 ChemAxon
Refractivity 85.41 ChemAxon
Polarizability 32.87 ChemAxon
Rotatable Bond Count 6 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 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Gag-Pol polyprotein : in HIV-1