DICL_CP_0314561 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0314561

PubChem CID

4737

Molecular Formula

C₁₁H₁₈N₂O₃

Molecular Weight

226.276 g/mol

Synonyms/Alias

[pentobarbital; Pentobarbitone; Nembutal; Mebubarbital; Ethaminal; Mebumal; Pentobarbituric acid; Dorsital; Neodorm; Rivadorm; Pentobarbiturate; 76-74-4; Nebralin; Neodorm (new); Pentabarbitone; Pento...[pentobarbital; Pentobarbitone; Nembutal; Mebubarbital; Ethaminal; Mebumal; Pentobarbituric acid; Dorsital; Neodorm; Rivadorm; Pentobarbiturate; 76-74-4; Nebralin; Neodorm (new); Pentabarbitone; Pentobarbitalum; Aethaminalum; Pentabarbital; 5-Ethyl-5-(sec-pentyl)barbituric acid; Pentobarbitale; 5-Ethyl-5-(1-methylbutyl)barbituric acid; Sagatal; 5-Ethyl-5-(1-methylbutyl)malonylurea; Pentobarbital cii; 5-Ethyl-5-(1-methylbutyl)-2;4;6(1H;3H;5H)-pyrimidinetrione; NSC 28708; 2;4;6(1H;3H;5H)-Pyrimidinetrione; 5-ethyl-5-(1-methylbutyl)-; Pentobarbitalum [INN-Latin]; CCRIS 7089; Barbituric acid; 5-ethyl-5-(1-methylbutyl)-; Ethyl-propylmethylcarbinylbarbituric acid; HSDB 3151; Sodium pentobarbital; Pentobarbital calcium; EINECS 200-983-8; NSC-28708; (RS)-pentobarbital; BRN 0087067; CHEBI:7983; 5-ethyl-5-(pentan-2-yl)pyrimidine-2;4;6(1H;3H;5H)-trione; DTXSID7023435; UNII-I4744080IR; Barbituric acid; 5-ethyl-5-(2-pentyl)-; CHEMBL448; I4744080IR; DTXCID003435; Pentobarbital [USP:INN:BAN]; EC 200-983-8; 5-24-09-00168 (Beilstein Handbook Reference); 5-Ethyl-5-(1-methyl-butyl)-pyrimidine-2;4;6-trione; Nembutal (VAN); Neodorm (VAN); NCGC00096074-01; Pentobarbital (VAN); Pentobarbitone (VAN); Pentobarbitale [DCIT]; Pentobarbitalum (INN-Latin); PENTOBARBITAL (MART.); PENTOBARBITAL [MART.]; Pentobarbital (USP:INN:BAN); 5-ethyl-5-(pentan-2-yl)-1;3-diazinane-2;4;6-trione; Phetobarbitone; PENTOBARBITAL CII (USP-RS); PENTOBARBITAL CII [USP-RS]; PENTOBARBITAL (EP MONOGRAPH); PENTOBARBITAL [EP MONOGRAPH]; 5-ethyl-2-hydroxy-5-(1-methylbutyl)pyrimidine-4;6(1H;5H)-dione; Pentobarbital (1mg/ml in Methaniol); PENTOBARBITAL (USP MONOGRAPH); PENTOBARBITAL [USP MONOGRAPH]; Pentobarbital (1mg/ml in Acetonitrile); Nembutal (TN); Pentobarbital [INN]; Pentobarbital (USP/INN); Pentobarbituate; 5-ethyl-5-pentan-2-yl-1;3-diazinane-2;4;6-trione; SR-01000317092; (+-)-5-Ethyl-5-(1-methylbutyl)barbituric acid; Continal (Salt/Mix); (plusmn)-pentobarbital; Sedalixir (Salt/Mix); Spectrum_001783; 57-33-0; Spectrum2_001991; Spectrum3_001783; Spectrum4_000574; Spectrum5_001705; PENTOBARBITAL [MI]; (.+/-.))-Pentobarbital; PENTOBARBITAL [HSDB]; Oprea1_143902; Oprea1_775730; SCHEMBL24966; BSPBio_003305; KBioGR_001008; KBioSS_002267; PENTOBARBITAL [VANDF]; DivK1c_000992; SPECTRUM1900006; SPBio_002201; PENTOBARBITAL [WHO-DD]; GTPL5480; SCHEMBL11114711; component of Emesert (Salt/Mix); component of Synirin (Salt/Mix); HMS503G05; KBio1_000992; KBio2_002266; KBio2_004834; KBio2_007402; KBio3_002807; N05CA01; NINDS_000992; HMS2094E21; HMS3713B10; PENTOBARBITAL [GREEN BOOK]; Pharmakon1600-01900006; PENTOBARBITAL [ORANGE BOOK]; NSC28708; Tox21_111555; BDBM50055935; CCG-39476; NSC760434; STL367899; Pentobarbital 0.1 mg/ml in Methanol; Pentobarbital 1.0 mg/ml in Methanol; 2;4;6(1H;3H;5H)-Pyrimidinetrione; 5-ethyl-5-(1-methylbutyl)-; (+-)-; AKOS000277861; AKOS028114301; WLN: T6VMVMV FHJ FY3&1 F2; CCG-220564; DB00312; NSC-760434; CAS-76-74-4; IDI1_000992; Barbituric acid; 5-ethyl-5-(2-pentyl); NCGC00096074-02; NCGC00344563-01; SBI-0052713.P002; DB-056119; NS00008670; C07422; D00499; Q409632; SR-05000001789; THIOPENTAL SODIUM IMPURITY B [EP IMPURITY]; SR-01000317092-2; SR-05000001789-1; BRD-A44448661-001-01-4; (+/-)-5-ETHYL-5-(1-METHYLBUTYL)BARBITURIC ACID; 2;6(1H;3H;5H)-Pyrimidinetrione; 5-ethyl-5-(1-methylbutyl)-; 5-Ethyl-5-(1-methylbutyl)-2;6(1H;3H;5H)-pyrimidinetrione; Pentobarbital; European Pharmacopoeia (EP) Reference Standard; Pentobarbital; United States Pharmacopeia (USP) Reference Standard; 2;4;6(1H;3H;5H)-PYRIMIDINETRIONE; 5-ETHYL-5-(1-METHYLBUTYL)-; (+/-)-]

InChI Key

WEXRUCMBJFQVBZ-UHFFFAOYSA-N

InChI

InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

IUPAC Name

5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

CAS Number

50-06-6

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

34 34 0 0 0 0 0 0 0 0999 V2000
4.1205 -0.2520 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 -0.8896 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 0.126...

Download SDF File (2899 bytes)

Experimental Data

Activity Data

Target Ion Channel

ATP sensitive inward rectifier potassium channel 11/SUR2A

Uniprot Accession Number

Q14654

Function

Activator

Species

Homo sapiens (Human)

IC₅₀

N/A (Not available)

EC₅₀

EC₅₀: 16000 nM

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.5

Holding Potential

−80 to 20 mV mV

Temperature

Room Temperature

Test Method

Patch-clamping

Test Species

HEK293 cell (Homo sapiens embryonic kidney 293 cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1007/s00210-001-0490-1

URL

N/A (Not available)

PMID

11862331

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

1.185

Complexity

58.4774

TPSA (Å²)

75.27

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties