4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
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Identification
- Generic Name
- 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
- DrugBank Accession Number
- DB08786
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 183.2077
Monoisotopic: 183.100776675 - Chemical Formula
- C8H13N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-alpha Not Available Humans - 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. View sample adverse effects data in our new Data Library!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 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
- External Links
- PDB Entries
- 2wi1
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 10.8 mg/mL ALOGPS logP 1.05 ALOGPS logP 0.42 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 16.34 Chemaxon pKa (Strongest Basic) 5.72 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 70.26 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 49.78 m3·mol-1 Chemaxon Polarizability 19.57 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9868 Blood Brain Barrier + 0.9917 Caco-2 permeable + 0.5092 P-glycoprotein substrate Non-substrate 0.6487 P-glycoprotein inhibitor I Non-inhibitor 0.9284 P-glycoprotein inhibitor II Non-inhibitor 0.9932 Renal organic cation transporter Non-inhibitor 0.747 CYP450 2C9 substrate Non-substrate 0.8819 CYP450 2D6 substrate Non-substrate 0.7481 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.5629 CYP450 2C9 inhibitor Non-inhibitor 0.8291 CYP450 2D6 inhibitor Non-inhibitor 0.9192 CYP450 2C19 inhibitor Non-inhibitor 0.7486 CYP450 3A4 inhibitor Non-inhibitor 0.9931 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9807 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.9553 Biodegradation Not ready biodegradable 0.9623 Rat acute toxicity 2.1585 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8805 hERG inhibition (predictor II) Non-inhibitor 0.9087
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-8900000000-c484a3b1dcd7b70c8336 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0059-3900000000-16f4e7e8de76ba9119b6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1900000000-cfb0c7dcdea59327ebcd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0089-9500000000-da358a7d21bced407885 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-057l-4900000000-55a1dea506e06ffca674 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-008c-9200000000-7bf9993d203d0886fd37 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-5900000000-42dae4f6660183d3b8f6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.77129 predictedDeepCCS 1.0 (2019) [M+H]+ 142.52266 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.08728 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHeat 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
- 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