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Showing NP-Card for 2-isopropyl-6-methylpyrimidin-4-ol (NP0175851)

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Record Information
Version2.0
Created at2022-09-03 13:25:06 UTC
Updated at2022-09-03 13:25:06 UTC
NP-MRD IDNP0175851
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-isopropyl-6-methylpyrimidin-4-ol
Description2-Isopropyl-6-methylpyrimidin-4-ol, also known as 6-methyl-2-(1-methylethyl)pyrimidin-4-ol, belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 2-isopropyl-6-methylpyrimidin-4-ol is found in Cichorium glandulosum. 2-Isopropyl-6-methylpyrimidin-4-ol is a moderately basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0175851 (2-isopropyl-6-methylpyrimidin-4-ol)


  Mrv1533004241507472D          

 11 11  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 N   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
    2.1434   -0.4125    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
   -0.7145   -0.4125    0.0000 O   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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
Download

3D MOL for NP0175851 (2-isopropyl-6-methylpyrimidin-4-ol)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.0304    0.6850    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.3022    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -0.1925   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -0.5407   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -1.0329   -2.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -0.3916   -1.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    0.0844    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    0.2346    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    1.1593   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -1.1428    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    0.4158    0.8795 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    1.7474    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -0.0137    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    0.5975    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.2971   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -2.0293   -2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    0.6392    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    0.7070   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    1.4975   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    2.0737    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.2502    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.4061   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.8468    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
  8  7  1  0
  7 11  2  0
 11  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
  8 17  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
M  END
Download

3D SDF for NP0175851 (2-isopropyl-6-methylpyrimidin-4-ol)


  Mrv1533004241507472D          

 11 11  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 N   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
    2.1434   -0.4125    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
   -0.7145   -0.4125    0.0000 O   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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175851

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)

> <INCHI_KEY>
AJPIUNPJBFBUKK-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O

> <MOLECULAR_WEIGHT>
152.197

> <EXACT_MASS>
152.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.80783638754268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2-(propan-2-yl)pyrimidin-4-ol

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
2.2880065753333336

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.712888412734468

> <JCHEM_PKA_STRONGEST_BASIC>
1.5303830679305683

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
43.43399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-6-methylpyrimidin-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0175851 (2-isopropyl-6-methylpyrimidin-4-ol)

Download
PDB for NP0175851 (2-isopropyl-6-methylpyrimidin-4-ol)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-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   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  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  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   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0175851 (2-isopropyl-6-methylpyrimidin-4-ol)
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SMILES for NP0175851 (2-isopropyl-6-methylpyrimidin-4-ol)
CC(C)C1=NC(C)=CC(O)=N1
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INCHI for NP0175851 (2-isopropyl-6-methylpyrimidin-4-ol)
InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
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Synonyms
ValueSource
6-Methyl-2-(1-methylethyl)pyrimidin-4-olChEBI
Chemical FormulaC8H12N2O
Average Mass152.1970 Da
Monoisotopic Mass152.09496 Da
IUPAC Name6-methyl-2-(propan-2-yl)pyrimidin-4-ol
Traditional Name2-isopropyl-6-methylpyrimidin-4-ol
CAS Registry NumberNot Available
SMILES
CC(C)C1=NC(C)=CC(O)=N1
InChI Identifier
InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
InChI KeyAJPIUNPJBFBUKK-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
Cichorium glandulosumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrimidines and pyrimidine derivatives  
Direct ParentHydroxypyrimidines  
Alternative Parents
Substituents
  • Hydroxypyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP1.71ALOGPS
logP2.29ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)12.71ChemAxon
pKa (Strongest Basic)1.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.01 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.43 m³·mol⁻¹ChemAxon
Polarizability16.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound17777  
PDB IDNot Available
ChEBI ID38629  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]