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Showing NP-Card for 3,5-Dimethyl-2-(1-propenyl)pyrazine (NP0334868)

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Record Information
Version2.0
Created at2024-09-10 22:51:13 UTC
Updated at2024-09-10 22:51:13 UTC
NP-MRD IDNP0334868
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-Dimethyl-2-(1-propenyl)pyrazine
Description3,5-Dimethyl-2-(1-propenyl)pyrazine 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. 3,5-Dimethyl-2-(1-propenyl)pyrazine is a moderately basic compound (based on its pKa). Outside of the human body, 3,5-Dimethyl-2-(1-propenyl)pyrazine has been detected, but not quantified in, tea. This could make 3,5-dimethyl-2-(1-propenyl)pyrazine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334868 (3,5-Dimethyl-2-(1-propenyl)pyrazine)


  Mrv0541 05061311332D          

 11 11  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for NP0334868 (3,5-Dimethyl-2-(1-propenyl)pyrazine)

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3D SDF for NP0334868 (3,5-Dimethyl-2-(1-propenyl)pyrazine)

  Mrv0541 05061311332D          

 11 11  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C1=C(C)N=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3/b5-4+

> <INCHI_KEY>
NDDMVJXHROIJBV-SNAWJCMRSA-N

> <FORMULA>
C9H12N2

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.434390468475772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyl-2-[(1E)-prop-1-en-1-yl]pyrazine

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.1576394706666668

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.078528164615016

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
45.8399

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-2-[(1E)-prop-1-en-1-yl]pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334868 (3,5-Dimethyl-2-(1-propenyl)pyrazine)
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PDB for NP0334868 (3,5-Dimethyl-2-(1-propenyl)pyrazine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    1    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7   10                                                       
CONECT    7    2    6   11                                                  
CONECT    8    3    9   11                                                  
CONECT    9    5    8   10                                                  
CONECT   10    6    9                                                       
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0334868 (3,5-Dimethyl-2-(1-propenyl)pyrazine)
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SMILES for NP0334868 (3,5-Dimethyl-2-(1-propenyl)pyrazine)
C\C=C\C1=C(C)N=C(C)C=N1
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INCHI for NP0334868 (3,5-Dimethyl-2-(1-propenyl)pyrazine)
InChI=1S/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3/b5-4+
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SynonymsNot Available
Chemical FormulaC9H12N2
Average Mass148.2050 Da
Monoisotopic Mass148.10005 Da
IUPAC Name3,5-dimethyl-2-[(1E)-prop-1-en-1-yl]pyrazine
Traditional Name3,5-dimethyl-2-[(1E)-prop-1-en-1-yl]pyrazine
CAS Registry NumberNot Available
SMILES
C\C=C\C1=C(C)N=C(C)C=N1
InChI Identifier
InChI=1S/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3/b5-4+
InChI KeyNDDMVJXHROIJBV-SNAWJCMRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP2.07ALOGPS
logP1.16ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)2.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.84 m³·mol⁻¹ChemAxon
Polarizability17.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039987  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019669  
KNApSAcK IDNot Available
Chemspider ID4522351  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5371957  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available