Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:31:26 UTC
Update Date2023-02-21 17:28:29 UTC
HMDB IDHMDB0040911
Secondary Accession Numbers
  • HMDB40911
Metabolite Identification
Common Name2-Methoxy-3,5-dimethylpyrimidine
Description2-Methoxy-3,5-dimethylpyrimidine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. Based on a literature review very few articles have been published on 2-Methoxy-3,5-dimethylpyrimidine.
Structure
Data?1677000509
Synonyms
ValueSource
2-Methoxy-3,5-dimethylpyrimidine, 9ciHMDB
Chemical FormulaC7H10N2O
Average Molecular Weight138.1671
Monoisotopic Molecular Weight138.079312952
IUPAC Name2-methoxy-3,5-dimethylpyrazine
Traditional Name2-methoxy-3,5-dimethylpyrazine
CAS Registry Number92508-08-2
SMILES
COC1=C(C)N=C(C)C=N1
InChI Identifier
InChI=1S/C7H10N2O/c1-5-4-8-7(10-3)6(2)9-5/h4H,1-3H3
InChI KeyBXKLSVWRSUPMBO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentMethoxypyrazines
Alternative Parents
Substituents
  • Methoxypyrazine
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point177.72 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1633 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.672 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility97.4 g/LALOGPS
logP1.29ALOGPS
logP0.24ChemAxon
logS-0.15ALOGPS
pKa (Strongest Basic)1.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.7 m³·mol⁻¹ChemAxon
Polarizability14.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.83831661259
DarkChem[M-H]-128.25231661259
DeepCCS[M+H]+132.31530932474
DeepCCS[M-H]-128.48630932474
DeepCCS[M-2H]-165.88230932474
DeepCCS[M+Na]+141.2430932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+125.632859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.632859911
AllCCS[M-H]-129.732859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-133.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methoxy-3,5-dimethylpyrimidineCOC1=C(C)N=C(C)C=N11357.4Standard polar33892256
2-Methoxy-3,5-dimethylpyrimidineCOC1=C(C)N=C(C)C=N11028.5Standard non polar33892256
2-Methoxy-3,5-dimethylpyrimidineCOC1=C(C)N=C(C)C=N11052.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-6900000000-a4f2f4c96281b957a00d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 10V, Negative-QTOFsplash10-000i-0900000000-9e7bc43c391dacc2469d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 20V, Negative-QTOFsplash10-0a4r-7900000000-1dba11c3069a9044c3e32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 40V, Negative-QTOFsplash10-0006-9000000000-adb7e6801b0563aea5512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 10V, Negative-QTOFsplash10-000i-0900000000-bf618e0cda7bbb6587ee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 20V, Negative-QTOFsplash10-00ko-9500000000-fdcb2397d5f13975b5212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 40V, Negative-QTOFsplash10-0006-9000000000-cba752d9620bde43b4c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 10V, Positive-QTOFsplash10-000i-0900000000-7724eb403262748de91a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 20V, Positive-QTOFsplash10-000i-0900000000-2e8811d3681d9d7381c62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 40V, Positive-QTOFsplash10-0ktf-9100000000-9d1dbc2936b68fdc58be2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 10V, Positive-QTOFsplash10-000i-1900000000-f99592008b7f2664f0142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 20V, Positive-QTOFsplash10-000i-7900000000-78fbb2cf5133ecccea9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3,5-dimethylpyrimidine 40V, Positive-QTOFsplash10-00kf-9000000000-0f8609a78a8fac014b342021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020750
KNApSAcK IDNot Available
Chemspider ID4934595
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429218
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1078631
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .