ContaminantDB: Pyriminil

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:50:30 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004550

Identification

Common Name

Pyriminil

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Nitrophenyl)-n'-[(pyridin-3-yl)methyl]carbamimidate	Generator
1-(3-Pyridylmethyl)-3-(4-nitrophenyl)urea	MeSH
N-(3-Pyridylmethyl)-n'-(P-nitrophenyl)urea	MeSH
Vacor	MeSH
Pyriminil	MeSH
Pyriminil malonate (1:1)	MeSH
Pyriminil monohydrobromide	MeSH
Pyriminil monohydrochloride	MeSH
Pyriminil monotosylate	MeSH
Pyriminil oxalate (1:1)	MeSH
Pyriminil tartrate (1:1)	MeSH
Pyriminyl	MeSH

Chemical Formula

C₁₃H₁₂N₄O₃

Average Molecular Mass

272.264 g/mol

Monoisotopic Mass

272.091 g/mol

CAS Registry Number

53558-25-1

IUPAC Name

N-(4-nitrophenyl)-N'-[(pyridin-3-yl)methyl]carbamimidic acid

Traditional Name

pyrinuron

SMILES

OC(NC1=CC=C(C=C1)N(=O)=O)=NCC1=CN=CC=C1

InChI Identifier

InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)

InChI Key

CLKZWXHKFXZIMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Nitrobenzene
Nitroaromatic compound
Pyridine
Heteroaromatic compound
C-nitro compound
Carbonic acid derivative
Urea
Organic nitro compound
Organic oxoazanium
Azacycle
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic zwitterion
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
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	0.11 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.75	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.8 m³·mol⁻¹	ChemAxon
Polarizability	26.54 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ku-3920000000-bfdbf41b75b7b0a6319a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000i-0900000000-6cc47dfb5fb2e227bf61	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-000i-0900000000-9ef9acfad89d46ed0802	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000i-0900000000-c7a642a8a0a8c73eaf23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-052r-0900000000-b1e2fed390494ce7c4ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-000i-0900000000-b993e4cf5b15b63bc8ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000i-2900000000-fa35ff33fa1be2ecea98	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0079-0970000000-48d856ee55dd108bfcd4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0090000000-7126e72145bc66d2eceb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000l-6900000000-e7b62f7166ad38857d2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-9400000000-301b6aee74265af49617	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0079-0970000000-5730ffdff79490286b63	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000l-6900000000-4b07e2f0c19c23c79a25	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-000i-0900000000-4830b88a5eb4484970f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-5ea2541136b3f4b3ef6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-79bedfdc6159a0a8be46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001s-9540000000-a36fa9f660908ea135b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-7b36c46d9120933c86da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-54d4cd9ebb6a68a273a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8920000000-8d7f73b99321545d9a69	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

HMDB0256982

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

37276

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Pyriminil (CHEM004550)

Structure for CHEM004550: Pyriminil