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6-Methyl-4(3H)-Pyrimidinone
CAS: 3524-87-6 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3524-87-6
Molecular Formula:
C5H6N2O
Molecular Mass:
110.12 g/mol
Names and Synonyms:
6-Methyl-4(3H)-Pyrimidinone
4-Pyrimidinol, 6-methyl-
4(1H)-Pyrimidinone, 6-methyl-
6-Methyl-4(3H)-pyrimidinone
4-Hydroxy-6-methylpyrimidine
6-Methyl-4-oxopyrimidine
6-Methyl-4-pyrimidinol
6-Methyl-4-hydroxypyrimidine
4(3H)-Pyrimidinone, 6-methyl-
NSC 18893
NSC 193523
Identifiers:
SMILES:
Cc1cc(O)ncn1
InChI:
InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
Key Properties
Melting Point
210-212 °C (decomp)
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 | 110.12 g/mol | CAS Common Chemistry |
| 110.116 g/mol | RDKit | |
| 110.048012812 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=LHRIUKSRPHFASO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-212 °C (decomp) | CAS Common Chemistry |
| Name | 6-Methyl-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 0.4906199999999999 | RDKit |
| 0.4906 | RDKit | |
| -0.01 | chempirical lib | |
| Molar Refractivity | 28.43379999999999 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
Related Molecules
Other compounds with formula C5H6N2O
