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Showing NP-Card for 3,5- and 3,6-Dimethyl-2-isobutylpyrazine (NP0333879)

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Record Information
Version2.0
Created at2024-09-09 21:05:02 UTC
Updated at2024-09-09 21:05:03 UTC
NP-MRD IDNP0333879
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5- and 3,6-Dimethyl-2-isobutylpyrazine
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333879 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)


  Mrv1533007151515362D          

 12 12  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   -1.2375    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
    0.7145   -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
   -0.0000   -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
    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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for NP0333879 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

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3D SDF for NP0333879 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

  Mrv1533007151515362D          

 12 12  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   -1.2375    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
    0.7145   -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
   -0.0000   -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
    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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1=C(C)N=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2/c1-7(2)5-10-9(4)12-8(3)6-11-10/h6-7H,5H2,1-4H3

> <INCHI_KEY>
PBBZXNLEMPGGCH-UHFFFAOYSA-N

> <FORMULA>
C10H16N2

> <MOLECULAR_WEIGHT>
164.252

> <EXACT_MASS>
164.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.7234949256149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyl-2-(2-methylpropyl)pyrazine

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.3641350773333336

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.996140108688834

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
49.295199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-2-(2-methylpropyl)pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333879 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)
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PDB for NP0333879 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)
HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         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  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   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      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    7   10                                                       
CONECT    6    8   11                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    6   12                                                  
CONECT    9    4   10   12                                                  
CONECT   10    5    9   11                                                  
CONECT   11    6   10                                                       
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0333879 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)
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SMILES for NP0333879 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)
CC(C)CC1=C(C)N=C(C)C=N1
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INCHI for NP0333879 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)
InChI=1S/C10H16N2/c1-7(2)5-10-9(4)12-8(3)6-11-10/h6-7H,5H2,1-4H3
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SynonymsNot Available
Chemical FormulaC10H16N2
Average Mass164.2520 Da
Monoisotopic Mass164.13135 Da
IUPAC Name3,5-dimethyl-2-(2-methylpropyl)pyrazine
Traditional Name3,5-dimethyl-2-(2-methylpropyl)pyrazine
CAS Registry NumberNot Available
SMILES
CC(C)CC1=C(C)N=C(C)C=N1
InChI Identifier
InChI=1S/C10H16N2/c1-7(2)5-10-9(4)12-8(3)6-11-10/h6-7H,5H2,1-4H3
InChI KeyPBBZXNLEMPGGCH-UHFFFAOYSA-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
logP2.46ALOGPS
logP1.36ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.3 m³·mol⁻¹ChemAxon
Polarizability19.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009317  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound578817  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available