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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 Weight:
140.14600000000002 g/mol
Names and Synonyms:
2-Amino-4-Methoxy-6-Methyl-1,3,5-Triazine
IN-A 4098
2-Amino-4-methyl-6-methoxy-1,3,5-triazine
2-Amino-4-methoxy-6-methyl-s-triazine
2-Amino-4-methyl-6-methoxy-s-triazine
A 4098
2-Methoxy-4-methyl-6-amino-1,3,5-triazine
2-Amino-4-methoxy-6-methyl-1,3,5-triazine
CV 399
2-Methyl-4-amino-6-methoxy-s-triazine
4-Methoxy-6-methyl-1,3,5-triazin-2-amine
s-Triazine, 2-amino-4-methoxy-6-methyl-
1,3,5-Triazin-2-amine, 4-methoxy-6-methyl-
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.15 g/mol | Legacy Database |
| cas-canonical-smile | N=1C(=NC(=NC1N)C)OC None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 256-257 °C None | Legacy Database |
| cas-name | 2-Amino-4-methoxy-6-methyl-1,3,5-triazine None | Legacy Database |
| LogP | -0.39881000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.14600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.069810876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.65 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.52639999999999 | RDKit |
