NAV

4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine

Identification

Generic Name
4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
DrugBank Accession Number
DB08786
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 183.2077
Monoisotopic: 183.100776675
Chemical Formula
C8H13N3O2
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
TargetActionsOrganism
UHeat shock protein HSP 90-alphaNot AvailableHumans
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
Alkyl aryl ethers / Heteroaromatic compounds / Dialkyl ethers / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VCJHOFUOIQHNBC-UHFFFAOYSA-N
InChI
InChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11)
IUPAC Name
4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
SMILES
COCCOC1=NC(N)=NC(C)=C1

References

General References
Not Available
PubChem Compound
3777900
PubChem Substance
99445257
ChemSpider
3006217
BindingDB
33223
ChEMBL
CHEMBL538937
PDBe Ligand
ZZ2
PDB Entries
2wi1

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 Solubility10.8 mg/mLALOGPS
logP1.05ALOGPS
logP0.42Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)16.34Chemaxon
pKa (Strongest Basic)5.72Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area70.26 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity49.78 m3·mol-1Chemaxon
Polarizability19.57 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9868
Blood Brain Barrier+0.9917
Caco-2 permeable+0.5092
P-glycoprotein substrateNon-substrate0.6487
P-glycoprotein inhibitor INon-inhibitor0.9284
P-glycoprotein inhibitor IINon-inhibitor0.9932
Renal organic cation transporterNon-inhibitor0.747
CYP450 2C9 substrateNon-substrate0.8819
CYP450 2D6 substrateNon-substrate0.7481
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.5629
CYP450 2C9 inhibitorNon-inhibitor0.8291
CYP450 2D6 inhibitorNon-inhibitor0.9192
CYP450 2C19 inhibitorNon-inhibitor0.7486
CYP450 3A4 inhibitorNon-inhibitor0.9931
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9807
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.9553
BiodegradationNot ready biodegradable0.9623
Rat acute toxicity2.1585 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8805
hERG inhibition (predictor II)Non-inhibitor0.9087
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-MSsplash10-0002-8900000000-c484a3b1dcd7b70c8336
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-3900000000-16f4e7e8de76ba9119b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-cfb0c7dcdea59327ebcd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-9500000000-da358a7d21bced407885
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-057l-4900000000-55a1dea506e06ffca674
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-008c-9200000000-7bf9993d203d0886fd37
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-5900000000-42dae4f6660183d3b8f6
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]-138.77129
predicted
DeepCCS 1.0 (2019)
[M+H]+142.52266
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.08728
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Heat shock protein HSP 90-alpha
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tpr domain binding
Specific Function
Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
Gene Name
HSP90AA1
Uniprot ID
P07900
Uniprot Name
Heat shock protein HSP 90-alpha
Molecular Weight
84659.015 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52