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Molecule
Pyrimidine
CAS: 289-95-2 · C4H4N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 289-95-2
- Molecular Formula
- C4H4N2
- Molecular Mass
- 80.09 g/mol
Identifiers
CAS Registry Number
289-95-2
SMILES
c1cncnc1
InChI Key
CZPWVGJYEJSRLH-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
Names and Synonyms
- Pyrimidine Common Name
- Pyrimidine Synonym
- 1,3-Diazabenzene Synonym
- m-Diazine Synonym
- 1,3-Diazine Synonym
- Metadiazine Synonym
- Miazine Synonym
- NSC 89305 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 80.09 g/mol | CAS Common Chemistry |
| 80.08999999999999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrimidine | CAS Common Chemistry |
| Boiling Point | 123.8 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=CZPWVGJYEJSRLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | Pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 0.4765999999999999 | RDKit |
| 0.4766 | RDKit | |
| Molar Refractivity | 22.031999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 80.037448128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 80.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2.
