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Molecule
6-Amino-2-Methyl-4(3H)-Pyrimidinone
CAS: 767-16-8 · C5H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 767-16-8
- Molecular Formula
- C5H7N3O
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
767-16-8
SMILES
Cc1nc(N)cc(O)n1
InChI Key
MVHONLHZERWNRF-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O/c1-3-7-4(6)2-5(9)8-3/h2H,1H3,(H3,6,7,8,9)
Names and Synonyms
- 6-Amino-2-Methyl-4(3H)-Pyrimidinone Synonym
- 4(3H)-Pyrimidinone, 6-amino-2-methyl- Synonym
- 4-Pyrimidinol, 6-amino-2-methyl- Synonym
- 4(1H)-Pyrimidinone, 6-amino-2-methyl- Synonym
- 6-Amino-2-methyl-4(3H)-pyrimidinone Synonym
- 2-Methyl-4-amino-6-hydroxypyrimidine Synonym
- 2-Methyl-4-amino-6-oxypyrimidine Synonym
- 4-Amino-6-hydroxy-2-methylpyrimidine Synonym
- NSC 171558 Synonym
- NSC 26362 Synonym
- 6-Amino-2-methylpyrimidin-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.13099999999999 g/mol | RDKit | |
| 125.131 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NC(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O/c1-3-7-4(6)2-5(9)8-3/h2H,1H3,(H3,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MVHONLHZERWNRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290 °C | CAS Common Chemistry |
| Name | 6-Amino-2-methyl-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.03 Ų | RDKit |
| 70.97 Ų | chempirical lib | |
| LogP | 0.07282000000000005 | RDKit |
| 0.0728 | RDKit | |
| Molar Refractivity | 32.8462 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 125.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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| 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 = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O.
