Molecule ID: 65013

IUPAC Name: 6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

Description: The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a uracil.

SMILES: CCOCn1c(Cc2ccccc2)c(C(C)C)c(O)nc1=O

SELFIES: [C][C][O][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][Ring1][P][=O]

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)

Molecular Properties:
- Polar Surface Area: 58.6 Ų
- LogP: 2.6