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4,6-bis(dimethylamino)-1,3,5-triazin-2(1H)-one

PubChem CID
135517607
Structure
4,6-bis(dimethylamino)-1,3,5-triazin-2(1H)-one_small.png
4,6-bis(dimethylamino)-1,3,5-triazin-2(1H)-one_3D_Structure.png
Molecular Formula
Synonyms
  • 33979-07-6
  • EH8X1VD90I
  • 4,6-bis(dimethylamino)-1,3,5-triazin-2(1H)-one
  • UNII-EH8X1VD90I
  • 1,3,5-Triazin-2(1H)-one, 4,6-bis(dimethylamino)-
Molecular Weight
183.21 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-01-15
  • Modify:
    2025-01-10

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4,6-bis(dimethylamino)-1,3,5-triazin-2(1H)-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,6-bis(dimethylamino)-1H-1,3,5-triazin-2-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C7H13N5O/c1-11(2)5-8-6(12(3)4)10-7(13)9-5/h1-4H3,(H,8,9,10,13)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

LAQLKHRCYBCWJS-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CN(C)C1=NC(=NC(=O)N1)N(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H13N5O
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

33979-07-6

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 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
183.21 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
183.11201006 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
183.11201006 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
60.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
279
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

Source of Spectrum
Y-29-982-3
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Classification

8.1 ChemIDplus

8.2 EPA DSSTox Classification

9 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    4,6-Bis(dimethylamino)-1,3,5-triazin-2(1H)-one
    https://comptox.epa.gov/dashboard/DTXSID40364097
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    4,6-BIS(DIMETHYLAMINO)-1,3,5-TRIAZINE-2(1H)-ONE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EH8X1VD90I
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. NMRShiftDB
  6. SpectraBase
    4,6-bis(dimethylamino)-5H-s-triazin-2-one
    https://spectrabase.com/spectrum/GGAemQS74rV
    4,6-Bis(dimethylamino)-1,3,5-triazin-2(1H)-one
    https://spectrabase.com/spectrum/GY6RRmrZ2Zr
  7. Wikidata
    4,6-Bis(dimethylamino)-1,3,5-triazin-2(5H)-one
    https://www.wikidata.org/wiki/Q82147868
  8. PubChem
  9. PATENTSCOPE (WIPO)
CONTENTS