Identification

Generic Name
5,6-Diaminouracil
DrugBank Accession Number
DB03826
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 142.116
Monoisotopic: 142.049075456
Chemical Formula
C4H6N4O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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
Pyrimidones
Alternative Parents
Aminopyrimidines and derivatives / Hydropyrimidines / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds
show 2 more
Substituents
Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Organic nitrogen compound / Organic oxide
show 8 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine, pyrimidone (CHEBI:46252)
Affected organisms
Not Available

Chemical Identifiers

UNII
VEU0FRO9FL
CAS number
Not Available
InChI Key
BBTNLADSUVOPPN-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
IUPAC Name
5,6-diamino-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES
NC1=C(N)C(=O)NC(=O)N1

References

General References
Not Available
PubChem Compound
76726
PubChem Substance
46506688
ChemSpider
69184
BindingDB
50047398
ChEBI
46252
ChEMBL
CHEMBL34076
ZINC
ZINC000001666585
PDBe Ligand
URN
PDB Entries
1ws2 / 2h0j

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 Solubility13.8 mg/mLALOGPS
logP-1.5ALOGPS
logP-2.2ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)8.48ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area110.24 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.53 m3·mol-1ChemAxon
Polarizability12.08 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8758
Blood Brain Barrier+0.9489
Caco-2 permeable-0.6472
P-glycoprotein substrateNon-substrate0.7094
P-glycoprotein inhibitor INon-inhibitor0.9661
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9522
CYP450 2C9 substrateNon-substrate0.8118
CYP450 2D6 substrateNon-substrate0.8324
CYP450 3A4 substrateNon-substrate0.7893
CYP450 1A2 substrateNon-inhibitor0.8456
CYP450 2C9 inhibitorNon-inhibitor0.9675
CYP450 2D6 inhibitorNon-inhibitor0.9763
CYP450 2C19 inhibitorNon-inhibitor0.9388
CYP450 3A4 inhibitorNon-inhibitor0.959
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9955
Ames testNon AMES toxic0.7454
CarcinogenicityNon-carcinogens0.9452
BiodegradationNot ready biodegradable0.846
Rat acute toxicity2.0030 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9582
hERG inhibition (predictor II)Non-inhibitor0.9194
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

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