UCSF

ZINC03830347

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 16 No

Popular Name: Butalbital Butalbital

Find On: PubMed — Wikipedia — Google

CAS Numbers: 77-26-9 , [77-26-9]

Other Names:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-methylpropyl)-5-(2-propenyl)-, monosodium salt; 5-Allyl-5-isobutylbarbituric acid sodium salt; Barbituric acid, 5-allyl-5-isobutyl-, sodium deriv.; Barbituric acid, 5-allyl-5-isobutyl-, sodium salt; Butalbital sodium

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-methylpropyl)-5-(2-propenyl)-; 5-Allyl-5-(2'-methyl-n-propyl) barbituric acid; 5-Allyl-5-isobutylbarbituric acid; ACETAMINOPHEN, BUTALBITAL AND CAFFEINE; ACETAMINOPHEN, BUTALBITAL, AND CAFFEINE; ACETAMINOPHEN, BUTALB

23554-70-3 (mono-hydrochloride salt)

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

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

5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione; 5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione; 5-allyl-5-(2'-methyl-n-propyl) barbituric acid; 5-allyl-5-(2-methylpropyl)barbituric acid; 5-allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-ally

5-Allyl-5-(2'-methyl-n-propyl) barbituric acid

5-Allyl-5-(2-methylpropyl)barbituric acid

5-Allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione

5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione

5-Allyl-5-isobutylbarbituric acid

615

77-26-9

77-26-9; Butalbital (USP/INN); D03182; Sandoptal (TN)

AC1L1DRZ

AC1Q1P7F

ACETAMINOPHEN; ACETAMINOPHEN, BUTALBITAL, AND CAFFEINE; BUTALBITAL; CAFFEINE; LS-187804

ACETAMINOPHEN; BUTALBITAL; BANCAP; BUCET; BUTALBITAL AND ACETAMINOPHEN; BUTAPAP; C11H16N2O3.C8H9NO2; LS-178494; PHRENILIN; PHRENILIN FORTE; SEDAPAP; TENCON; TRIAPRIN

AKOS003398680

Alisobumal

Alisobumalum

Allylbarbital

Allylbarbital;Butalbital M (OH)

Allylbarbitone

Allylisobutylbarbital

Allylisobutylbarbiturate

ASPIRIN; BUTALBITAL; AXOTAL; C11H16N2O3.C9H8O4; LS-178481

ASPIRIN; BUTALBITAL; BUTALBITAL ASPIRIN AND CAFFEINE; CAFFEINE; LS-187839

BARBITURIC ACID, 5-ALLYL-5-ISOBUTYL-

Butalbarbital

Butalbital (FDA

Butalbital (USP/INN)

Butalbital M (OH)

Butalbital [USAN:INN]

butalbital; butalbitalum

Butalbitale

Butalbitale [DCIT]

Butalbitalum

Butalbitalum [INN-Latin]

CHEBI:102524

CHEMBL454

CID2481

D03182

DAP000668

DB00241

DivK1c_000970

EINECS 201-017-8

HMS503A21

IBS-L0126512

IDI1_000970

INN

Iso-butylallylbarbituric acid

Itobarbital

KBio1_000970

LS-23742

MolPort-003-940-483

NINDS_000970

Profundal

Sandoptal

Sandoptal (TN)

Tetrallobarbital

UNII-KHS0AZ4JVK

USAN

USP)

ZINC03830347

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) 1.55 1.43 -5.14 2 5 0 75 224.26 4 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.477 Bitter DB
ALOGPS_SOLUBILITY 2.23e+00 g/l DrugBank-approved

Activity (Go SEA)

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