ChemFOnt: Showing chemical card for 5-Ethyl-5-p-tolylbarbituric acid (CFc000226320)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:28 UTC

Chemfont ID

CFc000226320

Molecule Identification

Common Name

5-Ethyl-5-p-tolylbarbituric acid

Definition

5-Ethyl-5-p-tolylbarbituric acid belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. Based on a literature review very few articles have been published on 5-Ethyl-5-p-tolylbarbituric acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Ethyl-5-p-tolylbarbitate	Generator
5-Ethyl-5-p-tolylbarbitic acid	Generator

Chemical Formula

C₁₃H₁₄N₂O₃

Average Molecular Weight

246.266

Monoisotopic Molecular Weight

246.100442319

IUPAC Name

5-ethyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

Traditional Name

5-ethyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

CAS Registry Number

Not Available

SMILES

CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C13H14N2O3/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)

InChI Key

ZYJDWGKPBQDCBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Barbituric acid derivatives

Alternative Parents

Substituents

Barbiturate
N-acyl urea
Ureide
Toluene
Monocyclic benzene moiety
1,3-diazinane
Benzenoid
Dicarboximide
Carbonic acid derivative
Urea
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.92	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.79 m³·mol⁻¹	ChemAxon
Polarizability	24.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246784

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

94110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104245

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Ethyl-5-p-tolylbarbituric acid (CFc000226320)

MOL for CFc000226320 (5-Ethyl-5-p-tolylbarbituric acid)

3D MOL for CFc000226320 (5-Ethyl-5-p-tolylbarbituric acid)

3D SDF for CFc000226320 (5-Ethyl-5-p-tolylbarbituric acid)

3D-SDF for CFc000226320 (5-Ethyl-5-p-tolylbarbituric acid)

PDB for CFc000226320 (5-Ethyl-5-p-tolylbarbituric acid)

3D PDB for CFc000226320 (5-Ethyl-5-p-tolylbarbituric acid)

SMILES for CFc000226320 (5-Ethyl-5-p-tolylbarbituric acid)

INCHI for CFc000226320 (5-Ethyl-5-p-tolylbarbituric acid)

Structure for CFc000226320 (5-Ethyl-5-p-tolylbarbituric acid)

3D Structure for CFc000226320 (5-Ethyl-5-p-tolylbarbituric acid)