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Molecule
2-Amino-4,6-Dimethoxypyrimidine
CAS: 36315-01-2 · C6H9N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36315-01-2
- Molecular Formula
- C6H9N3O2
- Molecular Mass
- 155.16 g/mol
Identifiers
CAS Registry Number
36315-01-2
SMILES
COc1cc(OC)[nH]c(=N)n1
InChI Key
LVFRCHIUUKWBLR-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
Names and Synonyms
- 2-Amino-4,6-Dimethoxypyrimidine Systematic Name
- 2-Pyrimidinamine, 4,6-dimethoxy- Synonym
- Pyrimidine, 2-amino-4,6-dimethoxy- Synonym
- 4,6-Dimethoxy-2-pyrimidinamine Synonym
- 2-Amino-4,6-dimethoxypyrimidine Synonym
- 4,6-Dimethoxy-2-aminopyrimidine Synonym
- J 290 Synonym
- AE-F 092944 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(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 |
| 70.99 Ų | RDKit | |
| LogP | -0.09363000000000021 | RDKit |
| -0.0936 | RDKit | |
| Molar Refractivity | 37.5464 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 |
| Boiling Point | 252 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
