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6-Methoxy-4-Pyrimidinamine
CAS: 696-45-7 | C5H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-45-7
Molecular Formula:
C5H7N3O
Molecular Weight:
125.13100000000001 g/mol
Names and Synonyms:
6-Methoxy-4-Pyrimidinamine
6-Methoxy-4-aminopyrimidine
4-Amino-6-methoxypyrimidine
6-Methoxy-4-pyrimidinamine
Pyrimidine, 4-amino-6-methoxy-
4-Pyrimidinamine, 6-methoxy-
Identifiers:
SMILES:
COc1cc(N)ncn1
InChI:
InChI=1S/C5H7N3O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)
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 | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=NC(N)=CC1OC None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=VELRBZDRGTVGGT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150-151 °C None | Legacy Database |
| cas-name | 6-Methoxy-4-pyrimidinamine None | Legacy Database |
| LogP | 0.06740000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.13100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.058911844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 61.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.9964 | RDKit |
