Back to Search
4-Methylpyrimidine
CAS: 3438-46-8 | C5H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3438-46-8
Molecular Formula:
C5H6N2
Molecular Weight:
94.117 g/mol
Names and Synonyms:
4-Methylpyrimidine
Synonym
Pyrimidine, 4-methyl-
Synonym
4-Methylpyrimidine
Synonym
4-Methyl-1,3-diazine
Synonym
Identifiers:
SMILES:
Cc1ccncn1
InChI:
InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.117 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7850199999999998 | RDKit |
| molecular_mass | 94.12 g/mol | Legacy Database |
| cas-boiling-point | 142 °C None | Legacy Database |
| cas-canonical-smile | N=1C=NC(=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LVILGAOSPDLNRM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 32 °C None | Legacy Database |
| cas-name | 4-Methylpyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.76899999999999 | RDKit |