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Ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

PubChem CID
3659484
Structure
Ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate_small.png
Ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • 198826-86-7
  • ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
  • Ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  • DTXSID60394755
  • ethyl 6-methyl-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
Molecular Weight
226.27 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-09-09
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 6-methyl-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C11H18N2O3/c1-5-16-10(14)8-7(4)12-11(15)13-9(8)6(2)3/h6,9H,5H2,1-4H3,(H2,12,13,15)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CCOC(=O)C1=C(NC(=O)NC1C(C)C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C11H18N2O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

198826-86-7

2.3.2 ChEMBL ID

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
226.27 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
226.13174244 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
226.13174244 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
67.4Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
334
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
1
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

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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4.2 Mass Spectrometry

4.2.1 GC-MS

Source of Spectrum
J-65-3867-7
Copyright
Copyright © 2020-2024 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

7.3 Thieme References

8 Patents

8.1 WIPO PATENTSCOPE

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. 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
  2. EPA DSSTox
    ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
    https://comptox.epa.gov/dashboard/DTXSID60394755
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. SpectraBase
    5-pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-(1-methylethyl)-2-oxo-, ethyl ester
    https://spectrabase.com/spectrum/8FYQW9LcbKD
    4-isopropyl-2-keto-6-methyl-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
    https://spectrabase.com/spectrum/9byHeGN3GzR
  5. Springer Nature
  6. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  7. Wikidata
    ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
    https://www.wikidata.org/wiki/Q82194352
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS