Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:12:46 UTC
Update Date2023-02-21 17:30:18 UTC
HMDB IDHMDB0061017
Secondary Accession Numbers
  • HMDB61017
Metabolite Identification
Common Name1-Pyrimidinylpiperazine
Description1-Pyrimidinylpiperazine is a metabolite of buspirone. Buspirone is an anxiolytic psychoactive drug of the azapirone chemical class, and is primarily used to treat generalized anxiety disorder (GAD) Bristol-Myers Squibb (BMS) gained FDA approval of buspirone in 1986 for treatment of GAD. The patent on Buspar by Bristol-Myers Squibb expired in 2001, and buspirone is available as a generic. (Wikipedia )
Structure
Data?1677000618
Synonyms
ValueSource
1-(2-Pyrimidinyl)piperazineHMDB
Chemical FormulaC8H12N4
Average Molecular Weight164.2077
Monoisotopic Molecular Weight164.106196404
IUPAC Name2-(piperazin-1-yl)pyrimidine
Traditional Namepyrimidinylpiperazine
CAS Registry NumberNot Available
SMILES
C1CN(CCN1)C1=NC=CC=N1
InChI Identifier
InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
InChI KeyMRBFGEHILMYPTF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentN-arylpiperazines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Dialkylarylamine
  • Aminopyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.02 g/LALOGPS
logP0.32ALOGPS
logP0.3ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)8.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.85 m³·mol⁻¹ChemAxon
Polarizability17.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.46131661259
DarkChem[M-H]-131.50331661259
DeepCCS[M+H]+130.6430932474
DeepCCS[M-H]-126.80730932474
DeepCCS[M-2H]-163.93830932474
DeepCCS[M+Na]+139.47830932474
AllCCS[M+H]+136.532859911
AllCCS[M+H-H2O]+132.032859911
AllCCS[M+NH4]+140.732859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-137.232859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-PyrimidinylpiperazineC1CN(CCN1)C1=NC=CC=N12219.6Standard polar33892256
1-PyrimidinylpiperazineC1CN(CCN1)C1=NC=CC=N11485.6Standard non polar33892256
1-PyrimidinylpiperazineC1CN(CCN1)C1=NC=CC=N11528.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Pyrimidinylpiperazine,1TMS,isomer #1C[Si](C)(C)N1CCN(C2=NC=CC=N2)CC11806.0Semi standard non polar33892256
1-Pyrimidinylpiperazine,1TMS,isomer #1C[Si](C)(C)N1CCN(C2=NC=CC=N2)CC11738.0Standard non polar33892256
1-Pyrimidinylpiperazine,1TMS,isomer #1C[Si](C)(C)N1CCN(C2=NC=CC=N2)CC12464.7Standard polar33892256
1-Pyrimidinylpiperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN(C2=NC=CC=N2)CC12022.8Semi standard non polar33892256
1-Pyrimidinylpiperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN(C2=NC=CC=N2)CC11983.3Standard non polar33892256
1-Pyrimidinylpiperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN(C2=NC=CC=N2)CC12679.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Pyrimidinylpiperazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-06yx-7900000000-7890a03165f2578c27b22017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Pyrimidinylpiperazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Pyrimidinylpiperazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 10V, Positive-QTOFsplash10-014i-0900000000-5d73c4e22666b2854fa22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 20V, Positive-QTOFsplash10-014i-0900000000-146a9c9a05074217089f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 40V, Positive-QTOFsplash10-006y-9400000000-cac7fcf23570f1dacb4b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 10V, Negative-QTOFsplash10-03di-0900000000-a145049f166ff28cd8ca2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 20V, Negative-QTOFsplash10-03di-0900000000-802f9e24a28787a8d7362017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 40V, Negative-QTOFsplash10-0f6x-9200000000-14f6f18a0017b6c8f5cb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 10V, Positive-QTOFsplash10-014i-0900000000-73928c0aa7d69003250a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 20V, Positive-QTOFsplash10-014i-0900000000-a2dca1cc0f984170add22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 40V, Positive-QTOFsplash10-006t-9500000000-324e0e5e6e2e398243882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 10V, Negative-QTOFsplash10-03di-0900000000-19daf282229d1771895d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 20V, Negative-QTOFsplash10-03di-4900000000-fdf03b9d17e6a26c01ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pyrimidinylpiperazine 40V, Negative-QTOFsplash10-014i-9200000000-cf31c66127a5e9f752ee2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyrimidinylpiperazine
METLIN IDNot Available
PubChem Compound88747
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available