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4-Methoxy-2-Pyrimidinamine
CAS: 155-90-8 | C5H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
155-90-8
Molecular Formula:
C5H7N3O
Molecular Weight:
125.131 g/mol
Names and Synonyms:
4-Methoxy-2-Pyrimidinamine
2-Pyrimidinamine, 4-methoxy-
Pyrimidine, 2-amino-4-methoxy-
4-Methoxy-2-pyrimidinamine
2-Amino-4-methoxypyrimidine
4-Methoxy-2-aminopyrimidine
NSC 25503
(4-Methoxypyrimidin-2-yl)amine
Identifiers:
SMILES:
COc1cc[nH]c(=N)n1
InChI:
InChI=1S/C5H7N3O/c1-9-4-2-3-7-5(6)8-4/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.131 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 | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CC(=NC1N)OC None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=YNXLSFXQTQKQEF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 119-120 °C None | Legacy Database |
| cas-name | 4-Methoxy-2-pyrimidinamine None | Legacy Database |
| LogP | -0.10223000000000015 | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.760000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.994399999999995 | RDKit |
