ChemFOnt: Showing chemical card for trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid (CFc000226836)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:24 UTC

Chemfont ID

CFc000226836

Molecule Identification

Common Name

trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid

Definition

701232-20-4 belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 701232-20-4.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetate	Generator

Chemical Formula

C₂₂H₂₆N₄O₃

Average Molecular Weight

394.475

Monoisotopic Molecular Weight

394.200490713

IUPAC Name

2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl}phenyl)cyclohexyl]acetic acid

Traditional Name

[4-(4-{4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl}phenyl)cyclohexyl]acetic acid

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=NC=NC(N)=C2N=C1C1=CC=C(C=C1)C1CCC(CC(O)=O)CC1

InChI Identifier

InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)

InChI Key

FUIYMYNYUHVDPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Aminopyrimidines and derivatives

Alternative Parents

Substituents

Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
Benzenoid
Imidolactam
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Ketimine
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Imine
Organic oxygen compound
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0087 g/L	ALOGPS
logP	3.39	ALOGPS
logP	3.85	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	3.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.32 m³·mol⁻¹	ChemAxon
Polarizability	43.78 Å³	ChemAxon
Number of Rings	4	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

HMDB0247300

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8041113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9865421

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid (CFc000226836)

MOL for CFc000226836 (trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid)

3D MOL for CFc000226836 (trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid)

3D SDF for CFc000226836 (trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid)

3D-SDF for CFc000226836 (trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid)

PDB for CFc000226836 (trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid)

3D PDB for CFc000226836 (trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid)

SMILES for CFc000226836 (trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid)

INCHI for CFc000226836 (trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid)

Structure for CFc000226836 (trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid)

3D Structure for CFc000226836 (trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid)