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4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine

PubChem CID
2726820
Structure
4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine_small.png
4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine_3D_Structure.png
Molecular Formula
Synonyms
  • 685123-96-0
  • 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
  • AN8UFC8Y2Y
  • 7,8-Dihydro-4-methyl-5H-thiopyrano[4,3-d]pyrimidin-2-amine
  • 4-methyl-5H,7H,8H-thiopyrano[4,3-d]pyrimidin-2-amine
Molecular Weight
181.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=C2CSCCC2=NC(=N1)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H11N3S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

685123-96-0

2.3.2 UNII

2.3.3 DrugBank ID

2.3.4 DSSTox Substance ID

2.3.5 Metabolomics Workbench ID

2.3.6 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
181.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.8
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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
181.06736854 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
181.06736854 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
77.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
164
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)

3.2 Chemical Classes

3.2.1 Drugs

Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Instrument Name
BRUKER AC-300
Source of Sample
Maybridge Chemical Company Ltd., North Cornwall, England
Copyright
Copyright © 1991-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.2 IR Spectra

4.2.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
MAYBRIDGE CHEMICAL COMPANY LTD., NORTH CORNWALL, ENGLAND
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Chemical Co-Occurrences in Literature

7.3 Chemical-Gene Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Interactions and Pathways

9.1 Protein Bound 3D Structures

9.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

9.2 Chemical-Target Interactions

10 Biological Test Results

10.1 BioAssay Results

11 Classification

11.1 ChemIDplus

11.2 NORMAN Suspect List Exchange Classification

11.3 EPA DSSTox Classification

12 Information Sources

  1. ChemIDplus
    4-Methyl-7,8-dihydro-5H-thiopyrano(4,3-d)pyrimidin-2-amine
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0685123960
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
    https://comptox.epa.gov/dashboard/DTXSID00369422
    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-METHYL-7,8-DIHYDRO-5H-THIOPYRANO(4,3-D)PYRIMIDIN-2-AMINE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AN8UFC8Y2Y
  4. DrugBank
    LICENSE
    Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)
    https://www.drugbank.ca/legal/terms_of_use
    4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
    https://www.drugbank.ca/drugs/DB08194
  5. Metabolomics Workbench
    4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=151340
  6. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  7. Protein Data Bank in Europe (PDBe)
  8. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.
    https://www.rcsb.org/pages/policies
  9. SpectraBase
    2-AMINO-7,8-DIHYDRO-4-METHYL-5H-THIOPYRANO[4,3-d]PYRIMIDINE
    https://spectrabase.com/spectrum/HfDsUsdH3zk
    2-amino-7,8-dihydro-4-methyl-5H-thiopyrano[4,3-d]pyrimidine
    https://spectrabase.com/spectrum/KHGc7N52lPD
    2-AMINO-7,8-DIHYDRO-4-METHYL-5H-THIOPYRANO[4,3-d]PYRIMIDINE
    https://spectrabase.com/spectrum/GOGJLzvHP4Q
  10. Wikidata
    4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
    https://www.wikidata.org/wiki/Q27097420
  11. PubChem
  12. PATENTSCOPE (WIPO)
CONTENTS