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5-Methylpyrimidine
CAS: 2036-41-1 | C5H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2036-41-1
Molecular Formula:
C5H6N2
Molecular Mass:
94.12 g/mol
Names and Synonyms:
5-Methylpyrimidine
Pyrimidine, 5-methyl-
5-Methylpyrimidine
5-Methyl-1,3-diazine
Identifiers:
SMILES:
Cc1cncnc1
InChI:
InChI=1S/C5H6N2/c1-5-2-6-4-7-3-5/h2-4H,1H3
Key Properties
Boiling Point
153 °C
CAS Common Chemistry
Melting Point
30.5 °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 | 94.12 g/mol | CAS Common Chemistry |
| 94.11699999999999 g/mol | RDKit | |
| 94.053098192 g/mol | RDKit | |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=NC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2/c1-5-2-6-4-7-3-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWGNOYAGHYUFFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | 5-Methylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.7850199999999998 | RDKit |
| Molar Refractivity | 26.76899999999999 | RDKit |
