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Molecule
4-Methoxy-2-Pyrimidinamine
CAS: 155-90-8 · C5H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 155-90-8
- Molecular Formula
- C5H7N3O
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
155-90-8
SMILES
COc1cc[nH]c(=N)n1
InChI Key
YNXLSFXQTQKQEF-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)
Names and Synonyms
- 4-Methoxy-2-Pyrimidinamine Synonym
- 2-Pyrimidinamine, 4-methoxy- Synonym
- Pyrimidine, 2-amino-4-methoxy- Synonym
- 4-Methoxy-2-pyrimidinamine Synonym
- 2-Amino-4-methoxypyrimidine Synonym
- 4-Methoxy-2-aminopyrimidine Synonym
- NSC 25503 Synonym
- (4-Methoxypyrimidin-2-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.131 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=NC1N)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YNXLSFXQTQKQEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | 4-Methoxy-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.760000000000005 Ų | RDKit |
| 61.76 Ų | RDKit | |
| LogP | -0.10223000000000015 | RDKit |
| -0.1022 | RDKit | |
| Molar Refractivity | 30.994399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 125.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O.
