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Molecule
6-Methyl-4(3H)-Pyrimidinone
CAS: 3524-87-6 · C5H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3524-87-6
- Molecular Formula
- C5H6N2O
- Molecular Mass
- 110.12 g/mol
Identifiers
CAS Registry Number
3524-87-6
SMILES
Cc1cc(O)ncn1
InChI Key
LHRIUKSRPHFASO-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
Names and Synonyms
- 6-Methyl-4(3H)-Pyrimidinone Synonym
- 4-Pyrimidinol, 6-methyl- Synonym
- 4(1H)-Pyrimidinone, 6-methyl- Synonym
- 6-Methyl-4(3H)-pyrimidinone Synonym
- 4-Hydroxy-6-methylpyrimidine Synonym
- 6-Methyl-4-oxopyrimidine Synonym
- 6-Methyl-4-pyrimidinol Synonym
- 6-Methyl-4-hydroxypyrimidine Synonym
- 4(3H)-Pyrimidinone, 6-methyl- Synonym
- NSC 18893 Synonym
- NSC 193523 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| 110.116 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 | |
| Molar Refractivity | 28.43379999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 110.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 110.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O.
