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Showing NP-Card for 2-(5-isopropylpyrazin-2-yl)propan-2-ol (NP0212715)

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Record Information
Version2.0
Created at2022-09-05 11:27:38 UTC
Updated at2022-09-05 11:27:38 UTC
NP-MRD IDNP0212715
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(5-isopropylpyrazin-2-yl)propan-2-ol
DescriptionSCHEMBL20696793 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. 2-(5-isopropylpyrazin-2-yl)propan-2-ol is found in Chondromyces crocatus. Based on a literature review very few articles have been published on SCHEMBL20696793.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0212715 (2-(5-isopropylpyrazin-2-yl)propan-2-ol)


  Mrv1652309052213272D          

 13 13  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
    1.4289    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
    1.4289    0.8250    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
    0.7145   -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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
Download

3D MOL for NP0212715 (2-(5-isopropylpyrazin-2-yl)propan-2-ol)

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.3930   -1.1980   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    0.2754   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.9347    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    0.2489   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    1.0758    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    0.9885    0.7354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    0.0780    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.0708    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.8701   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    1.2261    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.8185    1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.7584   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.6427   -0.9932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -1.8436   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -1.5008   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -1.4352    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.7496   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    2.0187    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    0.6968    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.5470    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    1.8269    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -0.5272   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -1.9360   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -0.7688   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    2.1083    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    1.2062   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    1.2818    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -1.3936    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -1.4990   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 12  1  0
 12 13  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
 12 29  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
M  END
Download

3D SDF for NP0212715 (2-(5-isopropylpyrazin-2-yl)propan-2-ol)


  Mrv1652309052213272D          

 13 13  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
    1.4289    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
    1.4289    0.8250    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
    0.7145   -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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212715

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O/c1-7(2)8-5-12-9(6-11-8)10(3,4)13/h5-7,13H,1-4H3

> <INCHI_KEY>
SEQOBFCOIPROTR-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O

> <MOLECULAR_WEIGHT>
180.251

> <EXACT_MASS>
180.126263143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.50811883377105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(propan-2-yl)pyrazin-2-yl]propan-2-ol

> <JCHEM_LOGP>
1.2284455076666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.760848560371219

> <JCHEM_PKA_STRONGEST_BASIC>
0.6385333565391755

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
51.03799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-isopropylpyrazin-2-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0212715 (2-(5-isopropylpyrazin-2-yl)propan-2-ol)

Download
PDB for NP0212715 (2-(5-isopropylpyrazin-2-yl)propan-2-ol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -0.770   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       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    7   13                                                       
CONECT   13   12    4                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for NP0212715 (2-(5-isopropylpyrazin-2-yl)propan-2-ol)
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SMILES for NP0212715 (2-(5-isopropylpyrazin-2-yl)propan-2-ol)
CC(C)C1=CN=C(C=N1)C(C)(C)O
Download
INCHI for NP0212715 (2-(5-isopropylpyrazin-2-yl)propan-2-ol)
InChI=1S/C10H16N2O/c1-7(2)8-5-12-9(6-11-8)10(3,4)13/h5-7,13H,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16N2O
Average Mass180.2510 Da
Monoisotopic Mass180.12626 Da
IUPAC Name2-[5-(propan-2-yl)pyrazin-2-yl]propan-2-ol
Traditional Name2-(5-isopropylpyrazin-2-yl)propan-2-ol
CAS Registry NumberNot Available
SMILES
CC(C)C1=CN=C(C=N1)C(C)(C)O
InChI Identifier
InChI=1S/C10H16N2O/c1-7(2)8-5-12-9(6-11-8)10(3,4)13/h5-7,13H,1-4H3
InChI KeySEQOBFCOIPROTR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chondromyces crocatusLOTUS Database
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
    • 

  • Tertiary alcohol
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • 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
logP1.23ChemAxon
pKa (Strongest Acidic)13.76ChemAxon
pKa (Strongest Basic)0.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.04 m³·mol⁻¹ChemAxon
Polarizability20.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9710454  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11535672  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]