ChemFOnt: Showing chemical card for 4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)- (CFc000228167)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:50 UTC

Chemfont ID

CFc000228167

Molecule Identification

Common Name

4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-

Definition

4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-, also known as AS 35 or 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-4H-pyrido(1,2-a)pyrimidin-4-one, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-((4-Acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-4H-pyrido(1,2-a)pyrimidin-4-one	HMDB
AS 35	HMDB
AS 35 potassium salt	HMDB

Chemical Formula

C₂₁H₂₀N₆O₄

Average Molecular Weight

420.429

Monoisotopic Molecular Weight

420.154603148

IUPAC Name

9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-1,2,3,4-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

Traditional Name

9-(4-acetyl-3-hydroxy-2-propylphenoxymethyl)-3-(2H-1,2,3,4-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one

CAS Registry Number

Not Available

SMILES

CCCC1=C(OCC2=CC=CN3C(=O)C(=CN=C23)C2=NNN=N2)C=CC(C(C)=O)=C1O

InChI Identifier

InChI=1S/C21H20N6O4/c1-3-5-15-17(8-7-14(12(2)28)18(15)29)31-11-13-6-4-9-27-20(13)22-10-16(21(27)30)19-23-25-26-24-19/h4,6-10,29H,3,5,11H2,1-2H3,(H,23,24,25,26)

InChI Key

RVRGDCZGEKSIRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Pyridopyrimidine
Acetophenone
Phenylpropane
Phenoxy compound
Benzoyl
Phenol ether
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyrimidone
Monocyclic benzene moiety
Pyridine
Benzenoid
Pyrimidine
Azole
Heteroaromatic compound
Vinylogous acid
Tetrazole
Lactam
Ether
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
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	0.081 g/L	ALOGPS
logP	2.67	ALOGPS
logP	3.67	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.01 m³·mol⁻¹	ChemAxon
Polarizability	43.49 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0248632

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

115163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130135

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)- (CFc000228167)

MOL for CFc000228167 (4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-)

3D MOL for CFc000228167 (4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-)

3D SDF for CFc000228167 (4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-)

3D-SDF for CFc000228167 (4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-)

PDB for CFc000228167 (4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-)

3D PDB for CFc000228167 (4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-)

SMILES for CFc000228167 (4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-)

INCHI for CFc000228167 (4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-)

Structure for CFc000228167 (4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-)

3D Structure for CFc000228167 (4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-)