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Pyrimidine
CAS: 289-95-2 | C4H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
289-95-2
Molecular Formula:
C4H4N2
Molecular Mass:
80.09 g/mol
Names and Synonyms:
Pyrimidine
Pyrimidine
1,3-Diazabenzene
m-Diazine
1,3-Diazine
Metadiazine
Miazine
NSC 89305
Identifiers:
SMILES:
c1cncnc1
InChI:
InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
Key Properties
Boiling Point
123.8 °C
CAS Common Chemistry
Melting Point
22 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 80.09 g/mol | CAS Common Chemistry |
| 80.08999999999999 g/mol | RDKit | |
| 80.037448128 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 |
| LogP | 0.4765999999999999 | RDKit |
| Molar Refractivity | 22.031999999999996 | RDKit |
