Record Information
Version1.0
Creation date2019-10-15 22:57:54 UTC
Update date2019-10-15 22:57:54 UTC
Primary IDFDB093665
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-amino-5-(N-methylformylamino)-1-Methyluracil
Description6-amino-5[N-methylformylamino]-1-methyluracil belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group. 6-amino-5[N-methylformylamino]-1-methyluracil is a moderately basic compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.18 g/LALOGPS
logP-0.8ALOGPS
logP-1ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)5.48ChemAxon
pKa (Strongest Basic)1.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.51 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.71 m³·mol⁻¹ChemAxon
Polarizability18.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H10N4O3
IUPAC nameN-(6-amino-4-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)ethanimidic acid
InChI IdentifierInChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)11(2)7(14)10-6(4)13/h8H2,1-2H3,(H,9,12)(H,10,13,14)
InChI KeyXWCBQDPCEYHYRB-UHFFFAOYSA-N
Isomeric SMILESCN1C(=O)N=C(O)C(N=C(C)O)=C1N
Average Molecular Weight198.1793
Monoisotopic Molecular Weight198.075290206
Classification
Description Belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassN-arylamides
Direct ParentN-acetylarylamines
Alternative Parents
Substituents
  • N-acetylarylamine
  • Aminopyrimidine
  • Pyrimidone
  • Hydropyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Acetamide
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Urea
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Primary amine
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Foods
  • Cocoa and cocoa products
  • Beverages:

    Physico-Chemical Properties
    Physico-Chemical Properties - Experimental
    Spectra
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    Predicted GC-MS6-amino-5-(N-methylformylamino)-1-Methyluracil, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a5d-2900000000-73d9d41458e6fcc35daaSpectrum
    Predicted GC-MS6-amino-5-(N-methylformylamino)-1-Methyluracil, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-89f4f8686f6400752b182017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4m-2900000000-b54d4b4b52a9acf005332017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k97-9100000000-0e0c93b9509e4c90f3562017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-2900000000-651f172287d8e3f473632017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054o-9700000000-15d7855cd550910c88892017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e21ff0f67ab20a47bc412017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0900000000-3760b2b8d4ca994edbaf2021-09-24View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vm-2900000000-4a756c42a76f52d46fa52021-09-24View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-b631e130c27008b33ac52021-09-24View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-44b725605306579dc86d2021-09-24View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2900000000-2c6a0e55909e005f636c2021-09-24View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-bdc05e1c2b91f8655faf2021-09-24View Spectrum
    NMRNot Available
    ChemSpider IDNot Available
    ChEMBL IDNot Available
    KEGG Compound IDNot Available
    Pubchem Compound IDNot Available
    Pubchem Substance IDNot Available
    ChEBI IDNot Available
    Phenol-Explorer IDNot Available
    DrugBank IDNot Available
    HMDB IDNot Available
    CRC / DFC (Dictionary of Food Compounds) IDNot Available
    EAFUS IDNot Available
    Dr. Duke IDNot Available
    BIGG IDNot Available
    KNApSAcK IDNot Available
    HET IDNot Available
    Food Biomarker OntologyFOBI:030666
    VMH IDNot Available
    Flavornet IDNot Available
    GoodScent IDNot Available
    SuperScent IDNot Available
    Wikipedia IDNot Available
    Phenol-Explorer Metabolite IDNot Available
    Duplicate IDSNot Available
    Old DFC IDSNot Available
    Associated Foods
    FoodContent Range AverageReference
    Processing...
    Biological Effects and Interactions
    Health Effects / BioactivitiesNot Available
    EnzymesNot Available
    PathwaysNot Available
    MetabolismNot Available
    BiosynthesisNot Available
    Organoleptic Properties
    FlavoursNot Available
    Files
    MSDSNot Available
    References
    Synthesis ReferenceNot Available
    General ReferenceNot Available
    Content Reference