butabarbital   Click here for help

GtoPdb Ligand ID: 7137

Synonyms: Butisol®
Approved drug
butabarbital is an approved drug
Compound class: Synthetic organic
Comment: Butabarbital is a prescription barbiturate sedative. It is used in relatively few countries due to its potential for abuse and dangerous interaction in combination with alcohol.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 82.25
Molecular weight 212.12
XLogP 2.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C1(CC)C(=NC(=O)N=C1O)O)C
Isomeric SMILES CCC(C1(CC)C(=NC(=O)N=C1O)O)C
InChI InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChI Key ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name Click here for help
5-(butan-2-yl)-5-ethyl-4,6-dihydroxy-2,5-dihydropyrimidin-2-one
International Nonproprietary Names Click here for help
INN number INN
1152 secbutabarbital
Synonyms Click here for help
Butisol®
Database Links Click here for help
CAS Registry No. 125-40-6
ChEMBL Ligand CHEMBL449
DrugBank Ligand DB00237
DrugCentral Ligand 439
GtoPdb PubChem SID 178103713
PubChem CID 2479
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Wikipedia Butabarbital