4-Amino-5-Hydroxymethyl-2-Methylpyrimidine
Identification
- Name
- 4-Amino-5-Hydroxymethyl-2-Methylpyrimidine
- Accession Number
- DB02022
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Amino-5-Hydroxymethyl-2-Methylpyrimidine (DB02022)
- Weight
- Average: 139.1552
Monoisotopic: 139.074561925 - Chemical Formula
- C6H9N3O
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UThiaminase-2 Not Available Bacillus subtilis (strain 168) UHydroxymethylpyrimidine/phosphomethylpyrimidine kinase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 hydropyrimidines. These are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Hydropyrimidines
- Alternative Parents
- Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- Alcohol / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Imidolactam / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminopyrimidine, aromatic primary alcohol (CHEBI:16892) / a small molecule (HMP)
Chemical Identifiers
- UNII
- G62V17J09J
- CAS number
- 73-67-6
- InChI Key
- VUTBELPREDJDDH-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
- IUPAC Name
- (4-amino-2-methylpyrimidin-5-yl)methanol
- SMILES
- CC1=NC=C(CO)C(N)=N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1jxi / 1to9 / 1yak / 2f2g / 2gm8 / 2q4x / 3epm
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 198 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 12.0 mg/mL ALOGPS logP -0.26 ALOGPS logP -0.36 ChemAxon logS -1.1 ALOGPS pKa (Strongest Acidic) 14.41 ChemAxon pKa (Strongest Basic) 6.17 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 72.03 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 39.18 m3·mol-1 ChemAxon Polarizability 14.2 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 + 0.9357 Blood Brain Barrier + 0.9337 Caco-2 permeable - 0.5088 P-glycoprotein substrate Non-substrate 0.7661 P-glycoprotein inhibitor I Non-inhibitor 0.9727 P-glycoprotein inhibitor II Non-inhibitor 0.9668 Renal organic cation transporter Non-inhibitor 0.8806 CYP450 2C9 substrate Non-substrate 0.7949 CYP450 2D6 substrate Non-substrate 0.8522 CYP450 3A4 substrate Non-substrate 0.8292 CYP450 1A2 substrate Non-inhibitor 0.534 CYP450 2C9 inhibitor Non-inhibitor 0.9712 CYP450 2D6 inhibitor Non-inhibitor 0.886 CYP450 2C19 inhibitor Non-inhibitor 0.8974 CYP450 3A4 inhibitor Non-inhibitor 0.9189 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9559 Ames test AMES toxic 0.6092 Carcinogenicity Non-carcinogens 0.8749 Biodegradation Not ready biodegradable 0.8727 Rat acute toxicity 2.2154 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.961 hERG inhibition (predictor II) Non-inhibitor 0.9113
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 splash10-006x-0900000000-1464721132642f06c763 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1900000000-ffcb98d194c46375afed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-007k-9200000000-146c29035e7732b4a386 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-a6fee6edf0aa915e501a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-4900000000-7fb22624813fc7a88208 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-fd0e2a1b16eb26493e89
Targets
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Thiaminase activity
- Specific Function
- Catalyzes an amino-pyrimidine hydrolysis reaction at the C5' of the pyrimidine moiety of thiamine compounds, a reaction that is part of a thiamine salvage pathway. Thus, catalyzes the conversion of...
- Gene Name
- tenA
- Uniprot ID
- P25052
- Uniprot Name
- Aminopyrimidine aminohydrolase
- Molecular Weight
- 27416.405 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Phosphomethylpyrimidine kinase activity
- Specific Function
- Catalyzes the phosphorylation of hydroxymethylpyrimidine phosphate (HMP-P) to HMP-PP, and of HMP to HMP-P.
- Gene Name
- thiD
- Uniprot ID
- P55882
- Uniprot Name
- Hydroxymethylpyrimidine/phosphomethylpyrimidine kinase
- Molecular Weight
- 28543.305 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52