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2,6-Dimethoxy-4-Pyrimidinamine
CAS: 3289-50-7 | C6H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3289-50-7
Molecular Formula:
C6H9N3O2
Molecular Mass:
155.16 g/mol
Names and Synonyms:
2,6-Dimethoxy-4-Pyrimidinamine
4-Pyrimidinamine, 2,6-dimethoxy-
Pyrimidine, 4-amino-2,6-dimethoxy-
2,6-Dimethoxy-4-pyrimidinamine
2,6-Dimethoxy-4-aminopyrimidine
4-Amino-2,6-dimethoxypyrimidine
NSC 166290
(2,6-Dimethoxypyrimidin-4-yl)amine
Identifiers:
SMILES:
COc1cc(N)nc(OC)n1
InChI:
InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)
Key Properties
Melting Point
110-140 °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)=CC1OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=LNTJJKHTAZFVJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-140 °C | CAS Common Chemistry |
| Name | 2,6-Dimethoxy-4-pyrimidinamine | 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 |
