secobarbital   

GtoPdb Ligand ID: 7615

Synonyms: Seconal®
secobarbital is an approved drug (FDA (1950))
Compound class: Synthetic organic
Comment: The approved drug is a racemic mixture of enantiomers; R-secobarbital and S-secobarbital. We show the non-stereo structure to represent the mixture.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 75.27
Molecular weight 238.13
XLogP 2.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C
Isomeric SMILES CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C
InChI InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChI Key KQPKPCNLIDLUMF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1950))
IUPAC Name
5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
International Nonproprietary Names
INN number INN
146 secobarbital
Synonyms
Seconal®
Database Links
CAS Registry No. 76-73-3
ChEBI CHEBI:9073
ChEMBL Ligand CHEMBL447
DrugBank Ligand DB00418
DrugCentral Ligand 2428
GtoPdb PubChem SID 223365950
PubChem CID 5193
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Wikipedia Secobarbital