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4-Amino-6-Methylpyrimidine
CAS: 3435-28-7 | C5H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3435-28-7
Molecular Formula:
C5H7N3
Molecular Weight:
109.132 g/mol
Names and Synonyms:
4-Amino-6-Methylpyrimidine
4-Pyrimidinamine, 6-methyl-
Pyrimidine, 4-amino-6-methyl-
6-Methyl-4-pyrimidinamine
4-Amino-6-methylpyrimidine
(6-Methylpyrimidin-4-yl)amine
Identifiers:
SMILES:
Cc1cc(=N)[nH]cn1
InChI:
InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 109.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=NC(=CC1N)C None | Legacy Database |
| LogP | 0.19759000000000004 | RDKit |
| cas-inchi | InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/h2-3H,1H3,(H2,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=LAERIBHKDNBVOO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 197 °C None | Legacy Database |
| cas-name | 4-Amino-6-methylpyrimidine None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.132 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.06399722399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.179399999999998 | RDKit |
