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Showing NP-Card for 5-Ethyl-2,3-dimethylpyrazine (NP0045450)

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Record Information
Version2.0
Created at2022-03-17 19:20:10 UTC
Updated at2022-03-17 19:20:10 UTC
NP-MRD IDNP0045450
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Ethyl-2,3-dimethylpyrazine
Description5-Ethyl-2,3-dimethylpyrazine, also known as 2,3-dimethyl-5-ethylpyrazine or pyrazine, 6-ethyl-2,3-dimethyl, belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 5-Ethyl-2,3-dimethylpyrazine is a moderately basic compound (based on its pKa). 5-Ethyl-2,3-dimethylpyrazine is a burnt and popcorn tasting compound. Outside of the human body, 5-Ethyl-2,3-dimethylpyrazine has been detected, but not quantified in, several different foods, such as pepper (c. Annuum), herbs and spices, red bell peppers, green bell peppers, and yellow bell peppers. This could make 5-ethyl-2,3-dimethylpyrazine a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045450 (5-Ethyl-2,3-dimethylpyrazine)


  Mrv1652304272018142D          

 10 10  0  0  0  0            999 V2000
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0045450 (5-Ethyl-2,3-dimethylpyrazine)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.2763   -0.0148   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.7008    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.2583    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.7905    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -1.2496    1.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.6490    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.0831    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.3942   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    1.0329   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    0.8383   -0.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -0.0817   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -1.0027   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.6075   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    0.5829    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    1.7900   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -1.2405    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -1.3537   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -0.3208    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -1.9931    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.6686   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    1.6579   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    0.2482   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
Download

3D SDF for NP0045450 (5-Ethyl-2,3-dimethylpyrazine)


  Mrv1652304272018142D          

 10 10  0  0  0  0            999 V2000
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CN=C(C)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-4-8-5-9-6(2)7(3)10-8/h5H,4H2,1-3H3

> <INCHI_KEY>
CIBKSMZEVHTQLG-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.1943

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.914476614363126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-2,3-dimethylpyrazine

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.6325473160000005

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9270271940512824

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
40.1456

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2,3-dimethylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0045450 (5-Ethyl-2,3-dimethylpyrazine)

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PDB for NP0045450 (5-Ethyl-2,3-dimethylpyrazine)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.770   1.334   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    8                                                       
CONECT    5    8    9                                                       
CONECT    6    2    7    9                                                  
CONECT    7    3    6   10                                                  
CONECT    8    4    5   10                                                  
CONECT    9    5    6                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0045450 (5-Ethyl-2,3-dimethylpyrazine)
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SMILES for NP0045450 (5-Ethyl-2,3-dimethylpyrazine)
CCC1=CN=C(C)C(C)=N1
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INCHI for NP0045450 (5-Ethyl-2,3-dimethylpyrazine)
InChI=1S/C8H12N2/c1-4-8-5-9-6(2)7(3)10-8/h5H,4H2,1-3H3
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View in JSmol
Synonyms
ValueSource
2,3-Dimethyl-5-ethylpyrazineHMDB
2,3-Dimethyl-6-ethylpyrazineHMDB
2-Ethyl-5,6-dimethylpyrazineHMDB
5,6-Dimethyl-2-ethylpyrazineHMDB
6-Ethyl-2,3-dimethylpyrazineHMDB
Pyrazine, 6-ethyl-2,3-dimethylHMDB
Chemical FormulaC8H12N2
Average Mass136.1943 Da
Monoisotopic Mass136.10005 Da
IUPAC Name5-ethyl-2,3-dimethylpyrazine
Traditional Name5-ethyl-2,3-dimethylpyrazine
CAS Registry Number15707-34-3
SMILES
CCC1=CN=C(C)C(C)=N1
InChI Identifier
InChI=1S/C8H12N2/c1-4-8-5-9-6(2)7(3)10-8/h5H,4H2,1-3H3
InChI KeyCIBKSMZEVHTQLG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Capsicum annuumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrazines  
Direct ParentPyrazines  
Alternative Parents
Substituents
  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.59ALOGPS
logP0.63ChemAxon
logS-0.8ALOGPS
pKa (Strongest Basic)1.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.15 m³·mol⁻¹ChemAxon
Polarizability15.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029727  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000923  
KNApSAcK IDNot Available
Chemspider ID25554  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27460  
PDB IDNot Available
ChEBI ID254553  
Good Scents IDNot Available
References
General ReferencesNot Available