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Showing NP-Card for 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one (NP0084871)

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Record Information
Version2.0
Created at2022-04-29 05:29:41 UTC
Updated at2022-04-29 05:29:41 UTC
NP-MRD IDNP0084871
Secondary Accession NumbersNone
Natural Product Identification
Common Name7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one
Description7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one has been detected, but not quantified in, herbs and spices. 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one is found in Glycyrrhiza uralensis . This could make 7,8-dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084871 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)


  Mrv0541 05061310302D          

 11 12  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
Download

3D MOL for NP0084871 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.2662   -0.6500   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.0932   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -0.8218   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.2989   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    0.9454    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    1.6518    0.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    1.1875    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    1.9214    0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    1.2517    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.1636    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -0.8894   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -1.7416   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -0.1638    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -0.5054   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -1.8240   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    1.8367    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    1.7529   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.2272    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -0.4867    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -0.6986   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -1.9833   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 11  1  0
 11 10  1  0
 10  9  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  2  1  0
  5  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
 11 20  1  0
 11 21  1  0
 10 18  1  0
 10 19  1  0
  9 16  1  0
  9 17  1  0
M  END
Download

3D SDF for NP0084871 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)


  Mrv0541 05061310302D          

 11 12  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CN2CCCC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O/c1-6-5-10-4-2-3-7(10)9-8(6)11/h5H,2-4H2,1H3

> <INCHI_KEY>
KRYURACLPUIPBO-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O

> <MOLECULAR_WEIGHT>
150.1778

> <EXACT_MASS>
150.079312952

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.899533225444902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2H,6H,7H,8H-pyrrolo[1,2-a]pyrimidin-2-one

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.03444224333333354

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.28104047097025797

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
41.6968

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-6H,7H,8H-pyrrolo[1,2-a]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0084871 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

Download
PDB for NP0084871 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.530   4.383   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.197   2.073   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2   10                                                       
CONECT    5    6   10                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3    9   10                                                  
CONECT    8    6    9   11                                                  
CONECT    9    7    8                                                       
CONECT   10    4    5    7                                                  
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0084871 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)
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SMILES for NP0084871 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)
CC1=CN2CCCC2=NC1=O
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INCHI for NP0084871 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)
InChI=1S/C8H10N2O/c1-6-5-10-4-2-3-7(10)9-8(6)11/h5H,2-4H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H10N2O
Average Mass150.1778 Da
Monoisotopic Mass150.07931 Da
IUPAC Name3-methyl-2H,6H,7H,8H-pyrrolo[1,2-a]pyrimidin-2-one
Traditional Name3-methyl-6H,7H,8H-pyrrolo[1,2-a]pyrimidin-2-one
CAS Registry NumberNot Available
SMILES
CC1=CN2CCCC2=NC1=O
InChI Identifier
InChI=1S/C8H10N2O/c1-6-5-10-4-2-3-7(10)9-8(6)11/h5H,2-4H2,1H3
InChI KeyKRYURACLPUIPBO-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
Glycyrrhiza uralensisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. 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 ParentPyrimidones  
Alternative Parents
Substituents
  • Pyrimidone
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.46ALOGPS
logP0.034ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)0.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.7 m³·mol⁻¹ChemAxon
Polarizability15.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038513  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017893  
KNApSAcK IDNot Available
Chemspider ID4478020  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319799  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available