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1-(2-Pyrimidyl)piperazine hydrochloride

PubChem CID
2818457
Structure
1-(2-Pyrimidyl)piperazine hydrochloride_small.png
1-(2-Pyrimidyl)piperazine hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 78069-54-2
  • 1-(2-pyrimidyl)piperazine hydrochloride
  • 2-(piperazin-1-yl)pyrimidine hydrochloride
  • 2-(1-piperazinyl)-pyrimidine hydrochloride
  • Pyrimidine, 2-(1-piperazinyl)-, monohydrochloride
Molecular Weight
200.67 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-07-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(2-Pyrimidyl)piperazine hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-piperazin-1-ylpyrimidine;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C8H12N4.ClH/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;/h1-3,9H,4-7H2;1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

NWJLHLTVRVTJGR-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1CN(CCN1)C2=NC=CC=N2.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C8H13ClN4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

78069-54-2

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
200.67 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
200.0828741 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
200.0828741 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
41.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
127
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Solubility

>35.6 [ug/mL] (The mean of the results at pH 7.4)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 EPA DSSTox Classification

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Burnham Center for Chemical Genomics
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Pyrimidine, 2-(1-piperazinyl)-, hydrochloride (1:2)
    https://commonchemistry.cas.org/detail?cas_rn=94021-22-4
  3. EPA DSSTox
    1-(2-pyrimidyl)piperazine hydrochloride
    https://comptox.epa.gov/dashboard/DTXSID10384767
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  5. SpectraBase
    1-(2-pyrimidinyl)piperazin-4-ium chloride
    https://spectrabase.com/spectrum/Do5PX07lmj0
  6. Springer Nature
  7. Wikidata
    1-(2-Pyrimidyl)piperazine hydrochloride
    https://www.wikidata.org/wiki/Q72505000
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS