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Molecule
4-Amino-5,6-Dimethoxypyrimidine
CAS: 5018-45-1 · C6H9N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5018-45-1
- Molecular Formula
- C6H9N3O2
- Molecular Mass
- 155.16 g/mol
Identifiers
CAS Registry Number
5018-45-1
SMILES
COc1ncnc(N)c1OC
InChI Key
OBYHDGNNFIOYSU-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O2/c1-10-4-5(7)8-3-9-6(4)11-2/h3H,1-2H3,(H2,7,8,9)
Names and Synonyms
- 4-Amino-5,6-Dimethoxypyrimidine Synonym
- 4-Pyrimidinamine, 5,6-dimethoxy- Synonym
- Pyrimidine, 4-amino-5,6-dimethoxy- Synonym
- 5,6-Dimethoxy-4-pyrimidinamine Synonym
- 4-Amino-5,6-dimethoxypyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.16 g/mol | CAS Common Chemistry |
| 155.157 g/mol | RDKit | |
| Canonical SMILES | N=1C=NC(N)=C(OC)C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O2/c1-10-4-5(7)8-3-9-6(4)11-2/h3H,1-2H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=OBYHDGNNFIOYSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 4-Amino-5,6-dimethoxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.26 Ų | RDKit |
| 69.2 Ų | chempirical lib | |
| LogP | 0.0759999999999999 | RDKit |
| 0.076 | RDKit | |
| Molar Refractivity | 39.54840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 155.069476528 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 = 155.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3O2.
