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Molecule
2-Amino-4-Methoxy-6-Methyl-1,3,5-Triazine
CAS: 1668-54-8 · C5H8N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1668-54-8
- Molecular Formula
- C5H8N4O
- Molecular Mass
- 140.15 g/mol
Identifiers
CAS Registry Number
1668-54-8
SMILES
COc1nc(C)nc(=N)[nH]1
InChI Key
NXFQWRWXEYTOTK-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
Names and Synonyms
- 2-Amino-4-Methoxy-6-Methyl-1,3,5-Triazine Systematic Name
- 1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- Synonym
- s-Triazine, 2-amino-4-methoxy-6-methyl- Synonym
- 4-Methoxy-6-methyl-1,3,5-triazin-2-amine Synonym
- 2-Methyl-4-amino-6-methoxy-s-triazine Synonym
- CV 399 Synonym
- 2-Amino-4-methoxy-6-methyl-1,3,5-triazine Synonym
- 2-Methoxy-4-methyl-6-amino-1,3,5-triazine Synonym
- A 4098 Synonym
- 2-Amino-4-methyl-6-methoxy-s-triazine Synonym
- 2-Amino-4-methoxy-6-methyl-s-triazine Synonym
- 2-Amino-4-methyl-6-methoxy-1,3,5-triazine Synonym
- IN-A 4098 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.15 g/mol | CAS Common Chemistry |
| 140.14600000000002 g/mol | RDKit | |
| 140.146 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(=NC1N)C)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 256-257 °C | CAS Common Chemistry |
| Name | 2-Amino-4-methoxy-6-methyl-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.65 Ų | RDKit |
| LogP | -0.39881000000000005 | RDKit |
| -0.3988 | RDKit | |
| Molar Refractivity | 33.52639999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 140.069810876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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140
120
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20
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| 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.
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MW = 140.15 g/mol. Edit any field — others recompute live.
