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Molecule
2,4,6-Trimethoxypyrimidine
CAS: 13106-85-9 · C7H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13106-85-9
- Molecular Formula
- C7H10N2O3
- Molecular Mass
- 170.17 g/mol
Identifiers
CAS Registry Number
13106-85-9
SMILES
COc1cc(OC)nc(OC)n1
InChI Key
RJVAFLZWVUIBOU-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O3/c1-10-5-4-6(11-2)9-7(8-5)12-3/h4H,1-3H3
Names and Synonyms
- 2,4,6-Trimethoxypyrimidine Systematic Name
- Pyrimidine, 2,4,6-trimethoxy- Synonym
- 2,4,6-Trimethoxypyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.17 g/mol | CAS Common Chemistry |
| 170.168 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(OC)=CC1OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O3/c1-10-5-4-6(11-2)9-7(8-5)12-3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RJVAFLZWVUIBOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethoxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.47 Ų | RDKit |
| 52.41 Ų | chempirical lib | |
| LogP | 0.5024 | RDKit |
| Molar Refractivity | 41.688000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 170.06914218 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 = 170.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O3.
