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Molecule
6-Methoxy-4-Pyrimidinamine
CAS: 696-45-7 · C5H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 696-45-7
- Molecular Formula
- C5H7N3O
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
696-45-7
SMILES
COc1cc(N)ncn1
InChI Key
VELRBZDRGTVGGT-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)
Names and Synonyms
- 6-Methoxy-4-Pyrimidinamine Systematic Name
- 4-Pyrimidinamine, 6-methoxy- Synonym
- Pyrimidine, 4-amino-6-methoxy- Synonym
- 6-Methoxy-4-pyrimidinamine Synonym
- 4-Amino-6-methoxypyrimidine Synonym
- 6-Methoxy-4-aminopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.13100000000001 g/mol | RDKit | |
| 125.131 g/mol | RDKit | |
| Canonical SMILES | N=1C=NC(N)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VELRBZDRGTVGGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | 6-Methoxy-4-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.03 Ų | RDKit |
| 59.97 Ų | chempirical lib | |
| LogP | 0.06740000000000002 | RDKit |
| 0.0674 | RDKit | |
| Molar Refractivity | 32.9964 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
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.
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.
