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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 Weight:
125.13099999999999 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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=C(NC(N)=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O/c1-3-7-4(6)2-5(9)8-3/h2H,1H3,(H3,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=MVHONLHZERWNRF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 290 °C None | Legacy Database |
| cas-name | 6-Amino-2-methyl-4(3H)-pyrimidinone None | Legacy Database |
| LogP | 0.07282000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.13099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.058911844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 72.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.8462 | RDKit |
