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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 Weight:
80.08999999999999 g/mol
Names and Synonyms:
Pyrimidine
Common Name
NSC 89305
Synonym
Miazine
Synonym
Metadiazine
Synonym
1,3-Diazine
Synonym
m-Diazine
Synonym
1,3-Diazabenzene
Synonym
Pyrimidine
Synonym
Identifiers:
SMILES:
c1cncnc1
InChI:
InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 80.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyrimidine None | Legacy Database |
| cas-boiling-point | 123.8 °C None | Legacy Database |
| cas-canonical-smile | N=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=CZPWVGJYEJSRLH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 22 °C None | Legacy Database |
| cas-name | Pyrimidine None | Legacy Database |
| wikipedia-name | Pyrimidine None | Legacy Database |
| LogP | 0.4765999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 80.08999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 80.037448128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.031999999999996 | RDKit |