4-amino-5-aminomethyl-2-methylpyrimidine

Identification

Generic Name
4-amino-5-aminomethyl-2-methylpyrimidine
DrugBank Accession Number
DB03204
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 138.1704
Monoisotopic: 138.09054634
Chemical Formula
C6H10N4
Synonyms
  • 2-Methyl-4-amino-5-aminomethylpyrimidine
  • 4-Amino-2-methylpyrimidine-5-methylamine

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Medicalerrors
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Aralkylamines
Alternative Parents
Imidolactams / Hydropyrimidines / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Imidolactam / Organoheterocyclic compound / Organopnictogen compound / Primary aliphatic amine
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine (CHEBI:44549)
Affected organisms
Not Available

Chemical Identifiers

UNII
EU1UNR0P28
CAS number
95-02-3
InChI Key
OZOHTVFCSKFMLL-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)
IUPAC Name
5-(aminomethyl)-2-methylpyrimidin-4-amine
SMILES
CC1=NC=C(CN)C(N)=N1

References

General References
Not Available
PubChem Compound
66762
PubChem Substance
46508401
ChemSpider
60128
ChEBI
44549
ZINC
ZINC000000336542
PDBe Ligand
NSP
PDB Entries
1t9b

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility19.5 mg/mLALOGPS
logP-0.75ALOGPS
logP-0.47ChemAxon
logS-0.85ALOGPS
pKa (Strongest Basic)8.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.82 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.83 m3·mol-1ChemAxon
Polarizability14.61 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9721
Blood Brain Barrier+0.9436
Caco-2 permeable+0.5388
P-glycoprotein substrateNon-substrate0.6672
P-glycoprotein inhibitor INon-inhibitor0.965
P-glycoprotein inhibitor IINon-inhibitor0.9482
Renal organic cation transporterNon-inhibitor0.7832
CYP450 2C9 substrateNon-substrate0.8481
CYP450 2D6 substrateNon-substrate0.8396
CYP450 3A4 substrateNon-substrate0.7893
CYP450 1A2 substrateInhibitor0.699
CYP450 2C9 inhibitorNon-inhibitor0.9796
CYP450 2D6 inhibitorNon-inhibitor0.8139
CYP450 2C19 inhibitorNon-inhibitor0.8627
CYP450 3A4 inhibitorNon-inhibitor0.8804
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.914
Ames testAMES toxic0.5571
CarcinogenicityNon-carcinogens0.8839
BiodegradationNot ready biodegradable0.9382
Rat acute toxicity2.9232 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9625
hERG inhibition (predictor II)Non-inhibitor0.8375
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52