Metabolite 1-Pyrimidinylpiperazine

Name
1-Pyrimidinylpiperazine
Description
Not Available
Structure
Synonyms
Not Available
UNII
H3B5B38F56
CAS number
Not Available
Weight
Average: 164.2077
Monoisotopic: 164.106196404
Chemical Formula
C8H12N4
InChI Key
MRBFGEHILMYPTF-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
IUPAC Name
2-(piperazin-1-yl)pyrimidine
SMILES
C1CN(CCN1)C1=NC=CC=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-06yx-7900000000-7890a03165f2578c27b2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-ba05d181cba73d2c8c83
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-033016bba57c3060d66f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-0e557e8d624a42ed42c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-4900000000-831ecc48809a10b84e60
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-9600000000-dea586b12e57dcd10d67
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9300000000-4d13a31b124bb4fa2757
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.8851023
predicted
DarkChem Lite v0.1.0
[M-H]-126.8069
predicted
DeepCCS 1.0 (2019)
[M+H]+137.2088023
predicted
DarkChem Lite v0.1.0
[M+H]+130.63956
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.5068023
predicted
DarkChem Lite v0.1.0
[M+Na]+139.47844
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061017
ChemSpider
80080
BindingDB
50007403
ChEBI
166562
ChEMBL
CHEMBL724
ZINC
ZINC000000066064
Predicted Properties
PropertyValueSource
logP0.3Chemaxon
pKa (Strongest Basic)8.61Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area41.05 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity47.85 m3·mol-1Chemaxon
Polarizability17.65 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon