Butalbital

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Butalbital are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Butalbital?

The molecule Butalbital presents a molecular formula of C11H16N2O3 and its IUPAC name is 5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Butalbital is a molecule used in the production of barbiturates, a class of drugs known for their sedative and hypnotic effects. Barbiturates are typically used to treat anxiety or insomnia, and butalbital is one of the most commonly used barbiturates. Butalbital is a white, odorless powder that is soluble in water. It has a bitter taste, and is often used in combination with other drugs, such as acetaminophen or aspirin. Butalbital is typically taken orally, but can also be injected..

3D structure

Cartesian coordinates

Geometry of Butalbital in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Butalbital UZVHFVZFNXBMQJ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Butalbital

 

Molecule descriptors

 
IUPAC name5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
InChI codeInChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChI KeyUZVHFVZFNXBMQJ-UHFFFAOYSA-N
SMILESC=CCC1(CC(C)C)C(=O)NC(=O)NC1=O

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-methylpropyl)-5-(2-propen-1-yl)-
  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-methylpropyl)-5-(2-propenyl)-
  • 4,6-dihydroxy-5-(2-methylpropyl)-5-(prop-2-en-1-yl)-2,5-dihydropyrimidin-2-one
  • 5-(2-Methylpropyl)-5-(2-propen-1-l)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • 5-(2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
  • 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-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-barbitursA currencyure
  • 5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione
  • 5-Allyl-5-isobutylbarbituric acid
  • 5-Isobutyl-5-allylbarbituric acid
  • 5-allyl-5-isobutylpyrimidine-2,4,6(1H,3H,5H)-trione
  • 77-26-9
  • ANOQUAN COMPONENT BUTALBITAL
  • AXOTAL COMPONENT BUTALBITAL
  • Alisobumal
  • Alisobumalum
  • Allylbarbital
  • Allylbarbitone
  • Allylbarbituric acid
  • Allylisobutylbarbital
  • Allylisobutylbarbiturate
  • Allylisobutylbarbituric acid
  • BANCAP COMPONENT BUTALBITAL
  • BARBITURIC ACID, 5-ALLYL-5-ISOBUTYL-
  • BUCET COMPONENT BUTALBITAL
  • BUTALBITAL COMPONENT OF ANOQUAN
  • BUTALBITAL COMPONENT OF AXOTAL
  • BUTALBITAL COMPONENT OF BANCAP
  • BUTALBITAL COMPONENT OF BUCET
  • BUTALBITAL COMPONENT OF BUTAPAP
  • BUTALBITAL COMPONENT OF ESGIC
  • BUTALBITAL COMPONENT OF FEMCET
  • BUTALBITAL COMPONENT OF FIORICET
  • BUTALBITAL COMPONENT OF FIORINAL
  • BUTALBITAL COMPONENT OF LANORINAL
  • BUTALBITAL COMPONENT OF MEDIGESIC PLUS
  • BUTALBITAL COMPONENT OF PHRENILIN
  • BUTALBITAL COMPONENT OF SEDAPAP
  • BUTALBITAL COMPONENT OF TENCON
  • BUTALBITAL COMPONENT OF TRIAD
  • BUTALBITAL COMPONENT OF TRIAPRIN
  • BUTAPAP COMPONENT BUTALBITAL
  • Butalbarbital
  • Butalbital
  • Butalbital (USP/INN)
  • Butalbital 1.0 mg/ml in Methanol
  • Butalbital ciii
  • Butalbital, USP
  • Butalbitale
  • Butalbitalum
  • CCG-220459
  • D03182
  • DB00241
  • DivK1c_000970
  • ESGIC COMPONENT BUTALBITAL
  • FEMCET COMPONENT BUTALBITAL
  • FIORICET COMPONENT BUTALBITAL
  • FIORINAL COMPONENT BUTALBITAL
  • GTPL7138
  • HMS3713K20
  • HMS503A21
  • HSDB 7853
  • IDI1_000970
  • Iso-butylallylbarbituric acid
  • Isobutylallylbarbituric acid
  • Isobutylallylbarturic acid
  • Itobarbital
  • KBio1_000970
  • KHS0AZ4JVK
  • LANORINAL COMPONENT BUTALBITAL
  • NCGC00344559-01
  • NINDS_000970
  • PHRENILIN COMPONENT BUTALBITAL
  • Profundal
  • Q1606543
  • SEDAPAP COMPONENT BUTALBITAL
  • SR-01000872704
  • SR-01000872704-1
  • Sandoptal
  • TENCON COMPONENT BUTALBITAL
  • TRIAD COMPONENT BUTALBITAL
  • TRIAPRIN COMPONENT BUTALBITAL
  • Tetrallobarbital
  • W-109270
  • butalbital

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC3830347
  • UNII-KHS0AZ4JVK
  • AKOS003398680
  • AKOS015894376
  • BRD-K71350836-001-01-6
  • DTXSID6022711
  • CHEMBL454
  • CHEBI:102524
  • EINECS 201-017-8
  • SCHEMBL79820
  • SCHEMBL21065545

Physico-Chemical properties

IUPAC name5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Molecular formulaC11H16N2O3
Molecular weight224.256
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity66.57
LogP1.6
Topological polar surface area75.3

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.