ContaminantDB: Carbamic acid, N-(4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:50:05 UTC

Update Date

2016-11-09 01:15:13 UTC

Accession Number

CHEM015396

Identification

Common Name

Carbamic acid, N-(4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
N-(4,6-Dimethoxypyrimidin-2-yl)-1-phenoxymethanimidate	Generator

Chemical Formula

C₁₃H₁₃N₃O₄

Average Molecular Mass

275.264 g/mol

Monoisotopic Mass

275.091 g/mol

CAS Registry Number

89392-03-0

IUPAC Name

N-(4,6-dimethoxypyrimidin-2-yl)-1-phenoxymethanimidic acid

Traditional Name

N-(4,6-dimethoxypyrimidin-2-yl)-1-phenoxymethanimidic acid

SMILES

COC1=CC(OC)=NC(N=C(O)OC2=CC=CC=C2)=N1

InChI Identifier

InChI=1S/C13H13N3O4/c1-18-10-8-11(19-2)15-12(14-10)16-13(17)20-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15,16,17)

InChI Key

MESPVSMSORHLAX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Alkyl aryl ether
Pyrimidine
Carbamic acid ester
Heteroaromatic compound
Carbonic acid derivative
Ether
Organoheterocyclic compound
Azacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.29 g/L	ALOGPS
logP	2.45	ALOGPS
logP	3.84	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.24 m³·mol⁻¹	ChemAxon
Polarizability	26.92 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	splash10-002b-9670000000-e8f169f87a3079a5c94d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-8910000000-460f43b1c61e699d493b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v4j-7900000000-4a1e2d23cb91c650405a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fl3-2920000000-a6a39ff892fc2420fa3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9310000000-7d3fb52822a7b239d676	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r6-9300000000-79e5ec7cefed1710146c	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

Not Available

PubChem Compound ID

10945667

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Carbamic acid, N-(4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester (CHEM015396)

Structure for CHEM015396: Carbamic acid, N-(4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester