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4-Amino-5,6-Dimethoxypyrimidine
CAS: 5018-45-1 | C6H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5018-45-1
Molecular Formula:
C6H9N3O2
Molecular Mass:
155.16 g/mol
Names and Synonyms:
4-Amino-5,6-Dimethoxypyrimidine
4-Pyrimidinamine, 5,6-dimethoxy-
Pyrimidine, 4-amino-5,6-dimethoxy-
5,6-Dimethoxy-4-pyrimidinamine
4-Amino-5,6-dimethoxypyrimidine
Identifiers:
SMILES:
COc1ncnc(N)c1OC
InChI:
InChI=1S/C6H9N3O2/c1-10-4-5(7)8-3-9-6(4)11-2/h3H,1-2H3,(H2,7,8,9)
Key Properties
Melting Point
88-89 °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 | 155.16 g/mol | CAS Common Chemistry |
| 155.157 g/mol | RDKit | |
| 155.069476528 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 |
| LogP | 0.0759999999999999 | RDKit |
| Molar Refractivity | 39.54840000000001 | RDKit |
