Identification
- Generic Name
- 2,5-Diaminopyrimidin-4,6-diol
- DrugBank Accession Number
- DB02037
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,5-Diaminopyrimidin-4,6-diol (DB02037)
- Weight
- Average: 142.116
Monoisotopic: 142.049075456 - Chemical Formula
- C4H6N4O2
- Synonyms
- Not Available
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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. 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 hydroxypyrimidines. These are organic compounds containing a hydroxyl 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
- Hydroxypyrimidines
- Alternative Parents
- Pyrimidones / Aminopyrimidines and derivatives / Hydropyrimidines / Vinylogous acids / Heteroaromatic compounds / Lactams / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Hydroxypyrimidine / Lactam / Organic nitrogen compound show 8 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- hydroxypyrimidine, aminopyrimidine (CHEBI:41898)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 102783-67-5
- InChI Key
- HWSJQFCTYLBBOF-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)
- IUPAC Name
- diaminopyrimidine-4,6-diol
- SMILES
- NC1=NC(O)=C(N)C(O)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2733981
- PubChem Substance
- 46506204
- ChemSpider
- 2015743
- BindingDB
- 50108010
- ChEMBL
- CHEMBL175083
- ZINC
- ZINC000018156496
- PDBe Ligand
- DDP
- PDB Entries
- 1il5
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 37.8 mg/mL ALOGPS logP -1.2 ALOGPS logP -0.35 Chemaxon logS -0.58 ALOGPS pKa (Strongest Acidic) 12.91 Chemaxon pKa (Strongest Basic) 0.41 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 118.28 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 36.66 m3·mol-1 Chemaxon Polarizability 12.33 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 + 0.8904 Blood Brain Barrier + 0.7113 Caco-2 permeable - 0.5353 P-glycoprotein substrate Non-substrate 0.7497 P-glycoprotein inhibitor I Non-inhibitor 0.9834 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9433 CYP450 2C9 substrate Non-substrate 0.8689 CYP450 2D6 substrate Non-substrate 0.8286 CYP450 3A4 substrate Non-substrate 0.7663 CYP450 1A2 substrate Non-inhibitor 0.7588 CYP450 2C9 inhibitor Non-inhibitor 0.9306 CYP450 2D6 inhibitor Non-inhibitor 0.9679 CYP450 2C19 inhibitor Non-inhibitor 0.9191 CYP450 3A4 inhibitor Non-inhibitor 0.9399 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9904 Ames test Non AMES toxic 0.7154 Carcinogenicity Non-carcinogens 0.9455 Biodegradation Not ready biodegradable 0.9465 Rat acute toxicity 1.9590 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9466 hERG inhibition (predictor II) Non-inhibitor 0.9416
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.11888 predictedDeepCCS 1.0 (2019) [M+H]+ 131.94623 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.06436 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52