ContaminantDB: Pyrimidifen

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:43:04 UTC

Update Date

2016-11-09 01:13:46 UTC

Accession Number

CHEM008295

Identification

Common Name

Pyrimidifen

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
5-Chloro-N-(2-(4-(2-ethoxyethyl)-2,3-dimethylphenoxy)ethyl)-6-ethyl-4-pyrimidinamine	ChEBI
Pyrimidifen	MeSH

Chemical Formula

C₂₀H₂₈ClN₃O₂

Average Molecular Mass

377.910 g/mol

Monoisotopic Mass

377.187 g/mol

CAS Registry Number

105779-78-0

IUPAC Name

N-(5-chloro-6-ethyl-3,4-dihydropyrimidin-4-ylidene)-2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethan-1-amine

Traditional Name

N-(5-chloro-6-ethyl-3H-pyrimidin-4-ylidene)-2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethanamine

SMILES

CCOCCC1=CC=C(OCCN=C2NC=NC(CC)=C2Cl)C(C)=C1C

InChI Identifier

InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)

InChI Key

ITKAIUGKVKDENI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Substituents

Tyrosol derivative
Phenoxy compound
O-xylene
Xylene
Phenol ether
Alkyl aryl ether
Halopyrimidine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Hydropyrimidine
Imidolactam
Pyrimidine
Heteroaromatic compound
Azacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:38604 )
pyrimidinamine insecticide (CHEBI:38604 )
pyrimidinamine acaricide (CHEBI:38604 )
Acaricides (C18603 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	4.59	ALOGPS
logP	4.37	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	0.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.65 m³·mol⁻¹	ChemAxon
Polarizability	43.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0219000000-e4bdaa021c1926ae9aa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-3923000000-0f6b39dc2d0ce771e419	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-4900000000-e928ae1d09dc31c5ecd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1829000000-1edb3b680057139943f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-3913000000-8f17948682c2108d2f5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9602000000-36bc8b05513ce6261e31	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

38604

PubChem Compound ID

6451139

Kegg Compound ID

C18603

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pyrimidifen (CHEM008295)

Structure for CHEM008295: Pyrimidifen