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Showing NP-Card for (Cyclohexylmethyl)pyrazine (NP0337452)

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Record Information
Version2.0
Created at2024-09-11 10:55:30 UTC
Updated at2024-09-11 10:55:31 UTC
NP-MRD IDNP0337452
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Cyclohexylmethyl)pyrazine
Description(Cyclohexylmethyl)pyrazine, also known as (2-pyrazinylmethyl)cyclohexane or 2-pyrazine cyclohexyl methane, 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 (Cyclohexylmethyl)pyrazine is a moderately basic compound (based on its pKa) (Cyclohexylmethyl)pyrazine is a green, musty, and nutty tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337452 ((Cyclohexylmethyl)pyrazine)


  Mrv0541 02241217292D          

 13 14  0  0  0  0            999 V2000
   -2.1438    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0337452 ((Cyclohexylmethyl)pyrazine)

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3D SDF for NP0337452 ((Cyclohexylmethyl)pyrazine)

  Mrv0541 02241217292D          

 13 14  0  0  0  0            999 V2000
   -2.1438    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(C1CCCCC1)C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h6-7,9-10H,1-5,8H2

> <INCHI_KEY>
DGJZDAIWCSVZBI-UHFFFAOYSA-N

> <FORMULA>
C11H16N2

> <MOLECULAR_WEIGHT>
176.2581

> <EXACT_MASS>
176.131348522

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.48599645677655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(cyclohexylmethyl)pyrazine

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
1.9713748316666664

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2042384519701796

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
52.11299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(cyclohexylmethyl)pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337452 ((Cyclohexylmethyl)pyrazine)
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PDB for NP0337452 ((Cyclohexylmethyl)pyrazine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.002   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.002  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.668   1.539   0.000  0.00  0.00           N+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  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.668  -1.539   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.000  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668  -1.539   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  C   UNK     0       4.002  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.002   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.668   1.539   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    2    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

Download
3D PDB for NP0337452 ((Cyclohexylmethyl)pyrazine)
Download
SMILES for NP0337452 ((Cyclohexylmethyl)pyrazine)
C(C1CCCCC1)C1=CN=CC=N1
Download
INCHI for NP0337452 ((Cyclohexylmethyl)pyrazine)
InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h6-7,9-10H,1-5,8H2
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View in JSmol
Synonyms
ValueSource
(2-Pyrazinylmethyl)cyclohexaneHMDB
(Cyclohexylmethyl)-pyrazineHMDB
2-(Cyclohexylmethyl)-pyrazineHMDB
2-(Cyclohexylmethyl)pyrazineHMDB
2-Pyrazine cyclohexyl methaneHMDB
2-Pyrazinyl cyclohexyl methaneHMDB
Cyclohexylmethyl pyrazineHMDB
FEMA 3631HMDB
Chemical FormulaC11H16N2
Average Mass176.2581 Da
Monoisotopic Mass176.13135 Da
IUPAC Name2-(cyclohexylmethyl)pyrazine
Traditional Name2-(cyclohexylmethyl)pyrazine
CAS Registry NumberNot Available
SMILES
C(C1CCCCC1)C1=CN=CC=N1
InChI Identifier
InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h6-7,9-10H,1-5,8H2
InChI KeyDGJZDAIWCSVZBI-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
logP2.73ALOGPS
logP1.97ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.11 m³·mol⁻¹ChemAxon
Polarizability20.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036175  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015029  
KNApSAcK IDNot Available
Chemspider ID17332817  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16204532  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available