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Pyrimidine
SpectraBase Compound ID DqGrY3XqIkG
InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N
Mol Weight 80.09 g/mol
Molecular Formula C4H4N2
Exact Mass 80.037448 g/mol
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Sample Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20
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Solvent NT
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Solvent CCl4
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Solvent not reported
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Solvent H2O
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Solvent CCl4
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Solvent Acetone-D6
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Solvent CCl4
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Solvent CCl4
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Solvent Acetone-D6
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Solvent CCl4
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Solvent CCl4
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Solvent CCl4
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Solvent CDCl3
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Source of Sample Sigma-Aldrich Co. LLC.
Source of Spectrum Sigma-Aldrich Co. LLC.
Catalog Number 131695
Solvent CDCl3
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Solvent CDCl3
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Source of Sample Sigma-Aldrich Co. LLC.
Source of Spectrum Sigma-Aldrich Co. LLC.
Catalog Number 131695
Solvent CDCl3
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Solvent CDCl3
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Source of Sample TCI Chemicals India Pvt. Ltd.
Source of Spectrum Bio-Rad Laboratories, Inc.
Catalog Number P0662
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Catalog Number 131695
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Sample Tokyo Kasei Kogyo Company, Ltd., Tokyo, Japan
Technique CAPILLARY CELL: 0.015 MM
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Source of Sample TCI Chemicals India Pvt. Ltd.
Source of Spectrum Bio-Rad Laboratories, Inc.
Catalog Number P0662
Technique Neat
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Source of Sample TCI Chemicals India Pvt. Ltd.
Source of Spectrum Bio-Rad Laboratories, Inc.
Catalog Number P0662
Copyright Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Sample Aldrich
Catalog Number 131695
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Source of Sample Aldrich
Source of Spectrum Sigma-Aldrich Co. LLC.
Catalog Number 131695
Copyright Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Source of Sample Sigma-Aldrich Co. LLC.
Source of Spectrum Sigma-Aldrich Co. LLC.
Catalog Number 131695
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Source of Spectrum Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy)
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Spectrum AD-0-4400-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Spectrum NP-0-491-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Spectrum W5-1989-19252-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Spectrum Va-0-0-0
  • 1,3-Diazine
  • PYRIMIDINE;1,3-DIAZINE
  • CZPWVGJYEJSRLH-UHFFFAOYSA-N
  • PYRIMIDIN
  • METADIAZINE
  • MIAZINE
  • 1,3-Diazabenzene
Title Journal or Book Year
On the accuracy of the GIAO‐DFT calculation of 15N NMR chemical shifts of the nitrogen‐containing heterocycles – a gateway to better agreement with experiment at lower computational cost Magnetic Resonance in Chemistry 2014
NMR spectra of nitrogen-containing compounds. Correlations between experimental and GIAO calculated data Magnetic Resonance in Chemistry 1999
15N NMR spectroscopy of some azines Organic Magnetic Resonance 1984
Some INDO/SSOS calculations of the effects of hydrogen bonding on the nitrogen shielding of some heterocycles Organic Magnetic Resonance 1983
15N chemical shifts of a number of polyazaindenes: Correlation with charge separated resonance contributing structures Organic Magnetic Resonance 1982
Backdonation and Interrelationships between 15N, 13C Chemical Shifts and Infrared Absorption Frequencies in Heterocyclic N-Oxides HETEROCYCLES 1982
15N‐NMR. Studies of Aminopyridines, Aminopyrimidines and of Some Diazine N‐Oxides Helvetica Chimica Acta 1980
Carbon‐13 NMR spectra of some 4‐ and 5‐substituted pyrimidines Organic Magnetic Resonance 1979
Carbon-13 nuclear magnetic resonance spectra of N-, O-, and S-methylated uracil and thiouracil derivatives Canadian Journal of Chemistry 1978
13C n.m.r. spectra of 2‐substituted pyrimidines Organic Magnetic Resonance 1976
Etude par rmn du carbone-13 des effets de substituants dans le noyau de la pyrimidine Tetrahedron Letters 1974

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