Molecular Identity
METHOHEXITAL
5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID: 9034
Methohexital is a barbiturate, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups. It has a role as an intravenous anaesthetic and a drug allergen. It is a member of barbiturates and an acetylenic compound. It is a conjugate acid of a methohexital(1-).
2D Structure
Properties
C14H18N2O3
Molecular Formula
262.30
Molecular Weight
g/mol
262.1317
Exact Mass
Da
2.3
XLogP
Drug-like (Lipinski: < 5)
66.5
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
497
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
METHOHEXITALMethohexitone151-83-7MethodrexitoneMetohexitalMethohexitalumMetoesital5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid18652-93-2(+-)-5-Allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acidE5B8ND5IPE5-Allyl-1-methyl-5-(1-methyl-2-pentynyl)-2,4,6(1H,3H,5H)-pyrimidinetrioneCHEBI:1022165-Allyl-1-methyl-5-(1-methyl-pent-2-ynyl)-pyrimidine-2,4,6-trioneDTXSID1023287
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to METHOHEXITAL
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