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2-Amino-4-Methoxy-6-Methyl-1,3,5-Triazine
CAS: 1668-54-8 | C5H8N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1668-54-8
Molecular Formula:
C5H8N4O
Molecular Mass:
140.15 g/mol
Names and Synonyms:
2-Amino-4-Methoxy-6-Methyl-1,3,5-Triazine
1,3,5-Triazin-2-amine, 4-methoxy-6-methyl-
s-Triazine, 2-amino-4-methoxy-6-methyl-
4-Methoxy-6-methyl-1,3,5-triazin-2-amine
2-Methyl-4-amino-6-methoxy-s-triazine
CV 399
2-Amino-4-methoxy-6-methyl-1,3,5-triazine
2-Methoxy-4-methyl-6-amino-1,3,5-triazine
A 4098
2-Amino-4-methyl-6-methoxy-s-triazine
2-Amino-4-methoxy-6-methyl-s-triazine
2-Amino-4-methyl-6-methoxy-1,3,5-triazine
IN-A 4098
Identifiers:
SMILES:
COc1nc(C)nc(=N)[nH]1
InChI:
InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
Key Properties
Melting Point
256-257 °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 | 140.15 g/mol | CAS Common Chemistry |
| 140.14600000000002 g/mol | RDKit | |
| 140.069810876 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 |
| Molar Refractivity | 33.52639999999999 | RDKit |
