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Molecule record

pyrimidine-4-carbonitrile

C5H3N3

105.10 g/mol

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Molecular properties

Formula
C5H3N3
Molar mass
105.10 g·mol−1
Exact mass
105.0327 Da
6
PubChem CID
10313094

Functional groups

Aromatic ring
Nitrile

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 4-Cyanopyrimidine
  • 4-PYRIMIDINECARBONITRILE
  • 4-Pyrimidinecarbonitrile (7CI,9CI)
  • 42839-04-3
  • 818-102-6
  • AKOS007930825
  • AMY15801
  • BDBM50622800
Show all 24 synonyms
  • CHEMBL3352956
  • CS-W003442
  • DTXCID70388766
  • DTXSID50437943
  • EBC-50040
  • MFCD07787613
  • PD063433
  • Pyrimidine-4-Carbinitrile
  • RefChem:377694
  • SB10114
  • SCHEMBL151617
  • SCHEMBL29773154
  • SCHEMBL445862
  • SCHEMBL446349
  • SCHEMBL451635
  • SY019449

Structure identifiers

Canonical SMILES
N#Cc1ccncn1
Isomeric SMILES
C1=CN=CN=C1C#N
InChI
InChI=1S/C5H3N3/c6-3-5-1-2-7-4-8-5/h1-2,4H
InChIKey
ZIEWSZYVEDTXGH-UHFFFAOYSA-N
PubChem CID
10313094

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for pyrimidine-4-carbonitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for pyrimidine-4-carbonitrile; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record