ChemFOnt: Showing chemical card for 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid (CFc000238183)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:12:12 UTC

Chemfont ID

CFc000238183

Molecule Identification

Common Name

1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid

Definition

T-2000 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on T-2000.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-D-5,5-DBA	MeSH
1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid	MeSH
DMMDPB Compound	MeSH

Chemical Formula

C₂₀H₂₀N₂O₅

Average Molecular Weight

368.389

Monoisotopic Molecular Weight

368.137221752

IUPAC Name

1,3-bis(methoxymethyl)-5,5-diphenyl-1,3-diazinane-2,4,6-trione

Traditional Name

1,3-bis(methoxymethyl)-5,5-diphenyl-1,3-diazinane-2,4,6-trione

CAS Registry Number

Not Available

SMILES

COCN1C(=O)N(COC)C(=O)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3

InChI Key

RRFBTKHQZRCRSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Barbiturate
N-acyl urea
Pyrimidone
Ureide
1,3-diazinane
Pyrimidine
Dicarboximide
Urea
Carbonic acid derivative
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen 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	0.041 g/L	ALOGPS
logP	2.02	ALOGPS
logP	2.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	76.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.62 m³·mol⁻¹	ChemAxon
Polarizability	37.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0258661

DrugBank ID

DB11654

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8082941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

T2000

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid (CFc000238183)

MOL for CFc000238183 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

3D MOL for CFc000238183 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

3D SDF for CFc000238183 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

3D-SDF for CFc000238183 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

PDB for CFc000238183 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

3D PDB for CFc000238183 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

SMILES for CFc000238183 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

INCHI for CFc000238183 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

Structure for CFc000238183 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

3D Structure for CFc000238183 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)