ContaminantDB: Diaveridine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:34:00 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018824

Identification

Common Name

Diaveridine

Class

Small Molecule

Description

An aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a 3,4-dimethoxybenzyl group at C-5. A folic acid antagonist, it is used as a synergist with sulfonamides against the parasitic Eimeria species.

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine	ChEBI
2,4-Diamino-5-veratrylpyrimidine	ChEBI
5-((3,4-Dimethoxyphenyl)methyl)-2,4-pyrimidinediamine	ChEBI
5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine	ChEBI
Diaveridin	ChEBI
Diaveridina	ChEBI
Diaveridinum	ChEBI
EGIS-5645	MeSH
Diaveridine monohydrochloride	MeSH

Chemical Formula

C₁₃H₁₆N₄O₂

Average Molecular Mass

260.297 g/mol

Monoisotopic Mass

260.127 g/mol

CAS Registry Number

5355-16-8

IUPAC Name

5-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-diimine

Traditional Name

diaveridine

SMILES

COC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1

InChI Identifier

InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)

InChI Key

LDBTVAXGKYIFHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Aminopyrimidine
Pyrimidine
Imidolactam
Heteroaromatic compound
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:123115 )

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	0.079 g/L	ALOGPS
logP	0.44	ALOGPS
logP	1.05	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	6.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.89 m³·mol⁻¹	ChemAxon
Polarizability	27.04 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	splash10-0292-0390000000-50394dfda4520cde0347	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - -1V, Positive	splash10-01ot-0190000000-84742c024aaaea6d94c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00e9-3930000000-159c8afa50eb109fcfe4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0090000000-c6f5818904d2e1a31e31	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-006t-2790000000-3030095815fc036d89a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-006t-0390000000-acd1fe06e7b46cc9c9a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-01vk-0390000000-ff6ca290d2bd4e945989	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0090000000-0210e3fbc91357064620	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-737cd0e97f74399d7050	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0390000000-3798fedf07dcd807e212	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-3940000000-810d2b86eaa48f7ecea3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-979850fde10a86f639a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-1090000000-1b83aa61277fccbc93ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-7590000000-9847bc78e14f9088ea10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-2dfb37944647be88a151	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-0490000000-0528450178b32c9972fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-1940000000-06f8ec0bee3e42f9fc6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-da9f0b575bb6872e1ae8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-0490000000-b58653388d09a50d47e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-5930000000-248004e00defd372b4ad	Spectrum