Molecular Identity
Emivirine
6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID: 65013
Emivirine 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 an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is functionally related to a uracil.
2D Structure
Properties
C17H22N2O3
Molecular Formula
302.37
Molecular Weight
g/mol
302.1630
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
58.6
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
451
Complexity
SMILES
Canonical SMILES
SMILES: CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2Isomeric SMILES
SMILES: CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2Synonyms(20)
Emivirine149950-60-7CoactinonMKC-4426-Benzyl-1-(ethoxymethyl)-5-isopropyluracilEmivirina1-(Ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)-2,4(1H,3H)-pyrimidinedioneX87G8IX72O6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil2,4(1H,3H)-Pyrimidinedione, 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)-CHEBI:44143DTXSID801644376-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione6-benzyl-1-ethoxymethyl-5-isopropyluracil
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Emivirine
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