NAV

5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine

Identification

Generic Name
5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine
DrugBank Accession Number
DB03653
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 180.2501
Monoisotopic: 180.137496532
Chemical Formula
C9H16N4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Aminopyrimidines and derivatives
Alternative Parents
Aralkylamines / Imidolactams / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aminopyrimidine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Organic nitrogen compound / Organonitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine (CHEBI:46451)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UMZINNCUCWRLDQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)
IUPAC Name
5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine
SMILES
CCN(C)CC1=CN=C(C)N=C1N

References

General References
Not Available
PubChem Compound
448672
PubChem Substance
46505308
ChemSpider
395400
ZINC
ZINC000005839322
PDBe Ligand
YF4
PDB Entries
1t9a

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 Solubility5.86 mg/mLALOGPS
logP0.46ALOGPS
logP0.68Chemaxon
logS-1.5ALOGPS
pKa (Strongest Basic)7.5Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.04 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity55.65 m3·mol-1Chemaxon
Polarizability20.49 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9897
Blood Brain Barrier+0.9564
Caco-2 permeable+0.6864
P-glycoprotein substrateSubstrate0.5218
P-glycoprotein inhibitor INon-inhibitor0.9827
P-glycoprotein inhibitor IINon-inhibitor0.9772
Renal organic cation transporterNon-inhibitor0.7144
CYP450 2C9 substrateNon-substrate0.8915
CYP450 2D6 substrateNon-substrate0.7068
CYP450 3A4 substrateNon-substrate0.6496
CYP450 1A2 substrateInhibitor0.5932
CYP450 2C9 inhibitorNon-inhibitor0.9344
CYP450 2D6 inhibitorInhibitor0.5154
CYP450 2C19 inhibitorNon-inhibitor0.9615
CYP450 3A4 inhibitorNon-inhibitor0.9764
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9268
Ames testNon AMES toxic0.571
CarcinogenicityNon-carcinogens0.862
BiodegradationNot ready biodegradable0.9863
Rat acute toxicity2.7440 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.952
hERG inhibition (predictor II)Non-inhibitor0.6882
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-MSsplash10-00di-3900000000-61d541c39b73e98719db
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-db1418c0dd727e3dfd78
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-e5087d8f34fd38891b71
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-5900000000-5d1e59559a3e5bd65eae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-e40df96f6ff92d2217a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00si-9400000000-cffa269949aa5eabef47
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9100000000-0d822669cc57142888d4
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.8788
predicted
DeepCCS 1.0 (2019)
[M+H]+144.25624
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.81609
predicted
DeepCCS 1.0 (2019)

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