Molecular properties
- Formula
- C4H4N2
- Molar mass
- 80.09 g·mol−1
- Exact mass
- 80.0374 Da
- 4
- 0
- 2
- 25.80 Ų
- -0.4 (PubChem computed XLogP3-AA descriptor)
- CAS
- 289-95-2
- PubChem CID
- 9260
Molecule record
PYRIMIDINE
C4H4N2
80.09 g/mol
Interactions
- Polarity
- Often weakly polar or nonpolar unless other structural features dominate.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Aromatic ring
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | -0.4 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 1,3-Diazabenzene
- 1,3-Diazin
- 1,3-Diazine
- 2,4-Dideoxyuracil
- 206-026-0
- 289-95-2
- CHEBI:16898
- DTXCID4029850
Show all 22 synonyms
- DTXSID1051228
- K8CXK5Q32L
- MFCD00006059
- Metadiazine
- Miazine
- NSC-89305
- NSC89305
- Pyrimidine base
- Pyrimidine, dimer
- RefChem:6186
- m-Diazine
- pyrimidine phase I
- pyrimidine phase II
- pyrimidine phase IV
Structure identifiers
- Canonical SMILES
- C1=CN=CN=C1
- Isomeric SMILES
- C1=CN=CN=C1
- InChI
- InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
- InChIKey
- CZPWVGJYEJSRLH-UHFFFAOYSA-N
- PubChem CID
- 9260
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for PYRIMIDINE; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for PYRIMIDINE; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.