UCSF

ZINC18167382

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2008 15 No

Popular Name: Aprobarbital Aprobarbital

Find On: PubMed — Wikipedia — Google

CAS Number: 77-02-1

Other Names:

barb-

125-88-2 (mono-hydrochloride salt)

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-, mixt. with 5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; LS-135693; Somnifen

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)- (9CI)

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-, monosodium salt; 5-Allyl-5-isopropylbarbituric acid sodium salt; Alubarb; Alurate sodium; Aprobarbital natrium; Aprobarbital sodium; Aprobarbital sodium salt; Aprobarbitone sodium; Aprot

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-; 5-(1-Methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Allyl-5-isopropylbarbiturate; 5-Allyl-5-isopropylbarbituric acid; 5-Isopropyl-5-allylbarbituric acid; Allional; Allon

426

427

5-(1-Methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-allyl-5-isopropylbarbituric acid; 5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione; 5-isopropyl-5-allylbarbituric acid; Allypropymal; Alurate; Aprobarbital

5-(1-methylethyl)-5-prop-2-en-1-ylpyrimidine-2,4,6(1H,3H,5H)-trione

5-(propan-2-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione

5-Allyl-5-isopropylbarbiturate

5-Allyl-5-isopropylbarbituric acid

5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione

5-Isopropyl-5-allylbarbituric acid

5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione; sodium

77-02-1

77-02-1; Alurate (TN); Aprobarbital (INN); D00698

77-02-1; Aprobarbital; C07826

AC1L1ML6

AC1Q1OAW

AKOS003404772

Allional

Allonal

Allylisopropylbarbituric acid

Allylisopropylmalonylurea

Allylpropymal

Allypropymal

Allypropymalum

Alurate

Alurate (TN)

Alurate elixir verdum

Aprobarbita

Aprobarbital (INN)

Aprobarbital (DCF

Aprobarbital Sodium salt

Aprobarbital [INN:DCF]

Aprobarbitale

Aprobarbitale [DCIT]

Aprobarbitalum

Aprobarbitalum [INN-Latin]

Aprobarbitone

Aprozal

Barbituric acid, 5-allyl-5-isopropyl-

BRN 0180858

C07826

CCRIS 7088

CHEBI:2791

CHEMBL7863

CID6464

D00698

DAP001034

DB01352

EINECS 200-997-4

HSDB 3290

INN

INN)

Isonal (swedish)

Isopropylallylbarbituric acid

LS-23747

MFCD00057559

MI

MolPort-004-285-896

NF

NF)

NSC 120769

NSC120769

Numal

ST50511771

UNII-Q0YKG9L6RF

WLN: T6VMVMV FHJ FY1&1 F2U1

ZINC18167382

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.02 0.43 -5.1 2 5 0 75 210.233 3 ↓
Mid Mid (pH 6-8) 0.87 -2.12 -36.92 1 5 -1 82 209.225 3 ↓
Mid Mid (pH 6-8) 0.32 -2.08 -35.6 1 5 -1 82 209.225 3 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.013 Bitter DB
Molecular_Solubility 2.22 Bitter DB
ALOGPS_SOLUBILITY 5.17e+00 g/l DrugBank-approved
Patent Database Links US2007184076; US2007185018; WO2006127024 ChEBI

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.