Identification
- Generic Name
- 4-amino-5-aminomethyl-2-methylpyrimidine
- DrugBank Accession Number
- DB03204
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-amino-5-aminomethyl-2-methylpyrimidine (DB03204)
- 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
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PDB Entries
- 1t9b
Clinical Trials
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
Property Value Source Water Solubility 19.5 mg/mL ALOGPS logP -0.75 ALOGPS logP -0.47 Chemaxon logS -0.85 ALOGPS pKa (Strongest Basic) 8.29 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 77.82 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 40.83 m3·mol-1 Chemaxon Polarizability 14.61 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9721 Blood Brain Barrier + 0.9436 Caco-2 permeable + 0.5388 P-glycoprotein substrate Non-substrate 0.6672 P-glycoprotein inhibitor I Non-inhibitor 0.965 P-glycoprotein inhibitor II Non-inhibitor 0.9482 Renal organic cation transporter Non-inhibitor 0.7832 CYP450 2C9 substrate Non-substrate 0.8481 CYP450 2D6 substrate Non-substrate 0.8396 CYP450 3A4 substrate Non-substrate 0.7893 CYP450 1A2 substrate Inhibitor 0.699 CYP450 2C9 inhibitor Non-inhibitor 0.9796 CYP450 2D6 inhibitor Non-inhibitor 0.8139 CYP450 2C19 inhibitor Non-inhibitor 0.8627 CYP450 3A4 inhibitor Non-inhibitor 0.8804 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.914 Ames test AMES toxic 0.5571 Carcinogenicity Non-carcinogens 0.8839 Biodegradation Not ready biodegradable 0.9382 Rat acute toxicity 2.9232 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9625 hERG inhibition (predictor II) Non-inhibitor 0.8375
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52