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Showing NP-Card for 4-Methyl-2-pyridinamine (NP0078233)

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Record Information
Version2.0
Created at2022-04-28 23:20:25 UTC
Updated at2022-04-28 23:20:25 UTC
NP-MRD IDNP0078233
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methyl-2-pyridinamine
Description4-Methyl-1,2-dihydropyridin-2-imine belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. 4-Methyl-2-pyridinamine is found in Acacia rigidula Benth. and Vachellia rigidula. 4-Methyl-1,2-dihydropyridin-2-imine is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0078233 (4-Methyl-2-pyridinamine)


  Mrv1652304272019152D          

  8  8  0  0  0  0            999 V2000
    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
   -0.4125    0.7145    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
   -1.6500    0.0000    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  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0078233 (4-Methyl-2-pyridinamine)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.1182    2.4929   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    1.4988   -0.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.6062   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    0.9824   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.0036    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.3801   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -1.3125    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -1.6718    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -0.6839    0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    2.0091   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    1.3067    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.5465   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -0.4559    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -2.0586    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -2.7131    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -0.9235    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  3  9  1  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  4 10  1  0
  2  1  1  0
  9 16  1  0
  8 15  1  0
  7 14  1  0
M  END
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3D SDF for NP0078233 (4-Methyl-2-pyridinamine)


  Mrv1652304272019152D          

  8  8  0  0  0  0            999 V2000
    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
   -0.4125    0.7145    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
   -1.6500    0.0000    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  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=N)NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)

> <INCHI_KEY>
ORLGLBZRQYOWNA-UHFFFAOYSA-N

> <FORMULA>
C6H8N2

> <MOLECULAR_WEIGHT>
108.1411

> <EXACT_MASS>
108.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.777551385665856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1,2-dihydropyridin-2-imine

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.38398468633333316

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.806743245826715

> <JCHEM_PKA_STRONGEST_BASIC>
5.54869127547715

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
44.799299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1H-pyridin-2-imine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0078233 (4-Methyl-2-pyridinamine)

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PDB for NP0078233 (4-Methyl-2-pyridinamine)
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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.080   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    8                                                       
CONECT    4    5    6                                                       
CONECT    5    1    2    4                                                  
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    3    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0078233 (4-Methyl-2-pyridinamine)
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SMILES for NP0078233 (4-Methyl-2-pyridinamine)
CC1=CC(=N)NC=C1
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INCHI for NP0078233 (4-Methyl-2-pyridinamine)
InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)
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Synonyms
ValueSource
2-amino-4-PicolineMeSH
VMI 20-4MeSH
2-amino-4-Picoline nitrateMeSH
2-amino-4-Picoline hydrochlorideMeSH
4-Methyl-2-aminopyridineMeSH
AmintonMeSH
2-amino-4-PicoliniumMeSH
2-Amino-4-methylpyridineMeSH
Chemical FormulaC6H8N2
Average Mass108.1411 Da
Monoisotopic Mass108.06875 Da
IUPAC Name4-methyl-1,2-dihydropyridin-2-imine
Traditional Name4-methyl-1H-pyridin-2-imine
CAS Registry NumberNot Available
SMILES
CC1=CC(=N)NC=C1
InChI Identifier
InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)
InChI KeyORLGLBZRQYOWNA-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
Acacia rigidula Benth.Plant
Vachellia rigidulaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassAminopyridines and derivatives  
Direct ParentAminopyridines and derivatives  
Alternative Parents
Substituents
  • Methylpyridine
    • 

  • Aminopyridine
    • 

  • Imidolactam
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • 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
logP0.47ALOGPS
logP0.38ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)13.81ChemAxon
pKa (Strongest Basic)5.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area35.88 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.8 m³·mol⁻¹ChemAxon
Polarizability11.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1533  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available