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2-Amino-4,6-Dimethoxypyrimidine
CAS: 256642-28-1 | C6H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
256642-28-1
Molecular Formula:
C6H9N3O2
Molecular Mass:
155.16 g/mol
Names and Synonyms:
2-Amino-4,6-Dimethoxypyrimidine
2-Pyrimidinamine, 4,6-dimethoxy-
Pyrimidine, 2-amino-4,6-dimethoxy-
4,6-Dimethoxy-2-pyrimidinamine
2-Amino-4,6-dimethoxypyrimidine
4,6-Dimethoxy-2-aminopyrimidine
J 290
AE-F 092944
Identifiers:
SMILES:
COc1cc(OC)[nH]c(=N)n1
InChI:
InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
Key Properties
Boiling Point
252 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
95 °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 | |
| Boiling Point | 252 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C(=NC(OC)=CC1OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=LVFRCHIUUKWBLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 2-Amino-4,6-dimethoxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.99000000000001 Ų | RDKit |
| LogP | -0.09363000000000021 | RDKit |
| Molar Refractivity | 37.5464 | RDKit |
