3,4-Dihydrouracil

Identification

Name
3,4-Dihydrouracil
Accession Number
DB01849  (EXPT01296)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-11867
Categories
Not Available
UNII
016FR52RU5
CAS number
Not Available
Weight
Average: 114.1026
Monoisotopic: 114.042927446
Chemical Formula
C4H6N2O2
InChI Key
OIVLITBTBDPEFK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
IUPAC Name
1,3-diazinane-2,4-dione
SMILES
O=C1CCNC(=O)N1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Pyrimidine MetabolismMetabolic
UMP Synthase Deficiency (Orotic Aciduria)Disease
beta-Ureidopropionase DeficiencyDisease
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)Disease
beta-Alanine MetabolismMetabolic
Dihydropyrimidinase DeficiencyDisease
GABA-Transaminase DeficiencyDisease
Ureidopropionase DeficiencyDisease
Carnosinuria, CarnosinemiaDisease
beta-Alanine MetabolismMetabolic
Pyrimidine MetabolismMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0000076
KEGG Compound
C00429
PubChem Compound
649
PubChem Substance
46504633
ChemSpider
629
ChEBI
15901
HET
DUC
PDB Entries
1uaq / 2fvk / 4xk4

Clinical Trials

Clinical Trials
Not Available

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 Solubility25.9 mg/mLALOGPS
logP-1.3ALOGPS
logP-1.2ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)11.73ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.75 m3·mol-1ChemAxon
Polarizability10.13 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9077
Blood Brain Barrier+0.9829
Caco-2 permeable-0.6171
P-glycoprotein substrateNon-substrate0.6037
P-glycoprotein inhibitor INon-inhibitor0.859
P-glycoprotein inhibitor IINon-inhibitor0.9949
Renal organic cation transporterNon-inhibitor0.7653
CYP450 2C9 substrateNon-substrate0.7854
CYP450 2D6 substrateNon-substrate0.7988
CYP450 3A4 substrateNon-substrate0.7025
CYP450 1A2 substrateNon-inhibitor0.8819
CYP450 2C9 inhibitorNon-inhibitor0.9474
CYP450 2D6 inhibitorNon-inhibitor0.9526
CYP450 2C19 inhibitorNon-inhibitor0.9568
CYP450 3A4 inhibitorNon-inhibitor0.9936
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9915
Ames testNon AMES toxic0.5594
CarcinogenicityNon-carcinogens0.956
BiodegradationReady biodegradable0.8906
Rat acute toxicity1.6985 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9387
hERG inhibition (predictor II)Non-inhibitor0.9304
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
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)GC-MSsplash10-00di-9700000000-4adeeb2f4f5a1111afb7
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-00di-5900000000-8af1b81502646fa5b417
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0fdo-9750000000-d2aaeeba1cf962175f84
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-9700000000-4adeeb2f4f5a1111afb7
GC-MS Spectrum - GC-MSGC-MSsplash10-00di-5900000000-8af1b81502646fa5b417
GC-MS Spectrum - GC-MSGC-MSsplash10-0fdo-9750000000-d2aaeeba1cf962175f84
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0f6w-2940000000-3430a0e2d1819021af1d
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-3900000000-79f2d90a419b7469cb61
Mass Spectrum (Electron Ionization)MSsplash10-03fu-9400000000-5b9edda3479e7d0a0d28
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-03k9-9800000000-da772cea603c785c1df4
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0a4i-9100000000-94a5f543e8c6be7b3204
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0btc-9200000000-e9bf2ae82714a2a3a737
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-014i-5900000000-0fe83e63f6e5d1347894
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-ad7f91d5265e53403dd6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0603-9200000000-4b30a83fb454e5bbffb8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ce54e3c860a95b0af401
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9800000000-d705e188f6700a76ef72
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a26409d69a4259731004
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-f00c4df547660023bee4
MS/MS Spectrum - , negativeLC-MS/MSsplash10-03xr-6900000000-08aca1bc7f27b0e7cb08
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014i-5900000000-53ea361c86b4f9fa284b
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00di-9300000000-a8599c09cd21e2f84329
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

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
N-acyl ureas / Diazinanes / Dicarboximides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
N-acyl urea / Pyrimidone / Ureide / 1,3-diazinane / Dicarboximide / Urea / Carbonic acid derivative / Azacycle / Carboxylic acid derivative / Organic oxide
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
pyrimidone (CHEBI:15901) / a base derivative, a pyrimidine-related compound (DI-H-URACIL)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:07