Np mrd loader

Showing NP-Card for 3-methoxy-2,5-dimethylpyrazine (NP0334245)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 22:48:40 UTC
Updated at2024-09-09 22:48:40 UTC
NP-MRD IDNP0334245
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methoxy-2,5-dimethylpyrazine
DescriptionFlavouring compound [Flavornet]
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334245 (3-methoxy-2,5-dimethylpyrazine)


  Mrv1533007131513582D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.0000    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
    0.7145   -0.4125    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
    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
Download

3D MOL for NP0334245 (3-methoxy-2,5-dimethylpyrazine)

Download
3D SDF for NP0334245 (3-methoxy-2,5-dimethylpyrazine)

  Mrv1533007131513582D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.0000    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
    0.7145   -0.4125    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
    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)N=CC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O/c1-5-4-8-6(2)7(9-5)10-3/h4H,1-3H3

> <INCHI_KEY>
QYRGVELVPYDICQ-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O

> <MOLECULAR_WEIGHT>
138.17

> <EXACT_MASS>
138.07931295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.78667520512125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.23742756433333334

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1796084474177768

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
37.7039

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0334245 (3-methoxy-2,5-dimethylpyrazine)
Download
PDB for NP0334245 (3-methoxy-2,5-dimethylpyrazine)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   10                                                            
CONECT    4    5    8                                                       
CONECT    5    1    4    9                                                  
CONECT    6    2    7    8                                                  
CONECT    7    6    9   10                                                  
CONECT    8    4    6                                                       
CONECT    9    5    7                                                       
CONECT   10    3    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0334245 (3-methoxy-2,5-dimethylpyrazine)
Download
SMILES for NP0334245 (3-methoxy-2,5-dimethylpyrazine)
COC1=C(C)N=CC(C)=N1
Download
INCHI for NP0334245 (3-methoxy-2,5-dimethylpyrazine)
InChI=1S/C7H10N2O/c1-5-4-8-6(2)7(9-5)10-3/h4H,1-3H3
Download
View in JSmol
Synonyms
ValueSource
2,5-Dimethyl-3-methoxypyrazineMeSH
DMMP CompoundMeSH
Chemical FormulaC7H10N2O
Average Mass138.1700 Da
Monoisotopic Mass138.07931 Da
IUPAC Name3-methoxy-2,5-dimethylpyrazine
Traditional Name3-methoxy-2,5-dimethylpyrazine
CAS Registry NumberNot Available
SMILES
COC1=C(C)N=CC(C)=N1
InChI Identifier
InChI=1S/C7H10N2O/c1-5-4-8-6(2)7(9-5)10-3/h4H,1-3H3
InChI KeyQYRGVELVPYDICQ-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 methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrazines  
Direct ParentMethoxypyrazines  
Alternative Parents
Substituents
  • Methoxypyrazine
    • 

  • Alkyl aryl ether
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP1.28ALOGPS
logP0.24ChemAxon
logS-0.14ALOGPS
pKa (Strongest Basic)1.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.7 m³·mol⁻¹ChemAxon
Polarizability14.79 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 IDFDB029668  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound586728  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available