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4-Amino-2-Methyl-5-Pyrimidinemethanamine
CAS: 95-02-3 | C6H10N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-02-3
Molecular Formula:
C6H10N4
Molecular Weight:
138.174 g/mol
Names and Synonyms:
4-Amino-2-Methyl-5-Pyrimidinemethanamine
5-Pyrimidinemethanamine, 4-amino-2-methyl-
Pyrimidine, 4-amino-5-(aminomethyl)-2-methyl-
4-Amino-2-methyl-5-pyrimidinemethanamine
4-Amino-5-aminomethyl-2-methylpyrimidine
2-Methyl-4-amino-5-(aminomethyl)pyrimidine
5-(Aminomethyl)-4-amino-2-methylpyrimidine
Grewe diamine
5-(Aminomethyl)-2-methylpyrimidin-4-amine
Identifiers:
SMILES:
Cc1ncc(CN)c(=N)[nH]1
InChI:
InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)
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 | 138.17 g/mol | Legacy Database |
| cas-boiling-point | 121-125 °C None | Legacy Database |
| cas-canonical-smile | N=1C=C(C(=NC1C)N)CN None | Legacy Database |
| cas-inchi | InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=OZOHTVFCSKFMLL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 262 °C None | Legacy Database |
| cas-name | 4-Amino-2-methyl-5-pyrimidinemethanamine None | Legacy Database |
| LogP | -0.3437100000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.174 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.09054632 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 78.55 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.0708 | RDKit |
