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6-Amino-2-Methyl-4(3H)-Pyrimidinone
CAS: 767-16-8 | C5H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
767-16-8
Molecular Formula:
C5H7N3O
Molecular Mass:
125.13 g/mol
Names and Synonyms:
6-Amino-2-Methyl-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 6-amino-2-methyl-
4-Pyrimidinol, 6-amino-2-methyl-
4(1H)-Pyrimidinone, 6-amino-2-methyl-
6-Amino-2-methyl-4(3H)-pyrimidinone
2-Methyl-4-amino-6-hydroxypyrimidine
2-Methyl-4-amino-6-oxypyrimidine
4-Amino-6-hydroxy-2-methylpyrimidine
NSC 171558
NSC 26362
6-Amino-2-methylpyrimidin-4-ol
Identifiers:
SMILES:
Cc1nc(N)cc(O)n1
InChI:
InChI=1S/C5H7N3O/c1-3-7-4(6)2-5(9)8-3/h2H,1H3,(H3,6,7,8,9)
Key Properties
Melting Point
290 °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 | 125.13 g/mol | CAS Common Chemistry |
| 125.13099999999999 g/mol | RDKit | |
| 125.058911844 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 |
| LogP | 0.07282000000000005 | RDKit |
| Molar Refractivity | 32.8462 | RDKit |
