ChemFOnt: Showing chemical card for (2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid (CFc000233715)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:58 UTC

Chemfont ID

CFc000233715

Molecule Identification

Common Name

(2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid

Definition

SCHEMBL4197434 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 very few articles have been published on SCHEMBL4197434.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoate	Generator

Chemical Formula

C₂₂H₂₂N₂O₃

Average Molecular Weight

362.429

Monoisotopic Molecular Weight

362.163042576

IUPAC Name

2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3,3-diphenylbutanoic acid

Traditional Name

2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3,3-diphenylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(C)=NC(OC(C(O)=O)C(C)(C2=CC=CC=C2)C2=CC=CC=C2)=N1

InChI Identifier

InChI=1S/C22H22N2O3/c1-15-14-16(2)24-21(23-15)27-19(20(25)26)22(3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)

InChI Key

IUOKTIGWXRJRIQ-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
3-phenylpropanoic-acid
Alkyl aryl ether
Pyrimidine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen 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	0.011 g/L	ALOGPS
logP	4.32	ALOGPS
logP	4.17	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	2.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.31 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.97 m³·mol⁻¹	ChemAxon
Polarizability	38.08 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

HMDB0254190

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8104559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9928928

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid (CFc000233715)

MOL for CFc000233715 ((2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid)

3D MOL for CFc000233715 ((2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid)

3D SDF for CFc000233715 ((2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid)

3D-SDF for CFc000233715 ((2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid)

PDB for CFc000233715 ((2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid)

3D PDB for CFc000233715 ((2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid)

SMILES for CFc000233715 ((2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid)

INCHI for CFc000233715 ((2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid)

Structure for CFc000233715 ((2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid)

3D Structure for CFc000233715 ((2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid)