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Molecule
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 Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
95-02-3
SMILES
Cc1ncc(CN)c(=N)[nH]1
InChI Key
OZOHTVFCSKFMLL-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)
Names and Synonyms
- 4-Amino-2-Methyl-5-Pyrimidinemethanamine Synonym
- 5-Pyrimidinemethanamine, 4-amino-2-methyl- Synonym
- Pyrimidine, 4-amino-5-(aminomethyl)-2-methyl- Synonym
- 4-Amino-2-methyl-5-pyrimidinemethanamine Synonym
- 4-Amino-5-aminomethyl-2-methylpyrimidine Synonym
- 2-Methyl-4-amino-5-(aminomethyl)pyrimidine Synonym
- 5-(Aminomethyl)-4-amino-2-methylpyrimidine Synonym
- Grewe diamine Synonym
- 5-(Aminomethyl)-2-methylpyrimidin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.174 g/mol | RDKit | |
| Boiling Point | 121-125 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=C(C(=NC1C)N)CN | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OZOHTVFCSKFMLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262 °C | CAS Common Chemistry |
| Name | 4-Amino-2-methyl-5-pyrimidinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.55 Ų | RDKit |
| LogP | -0.3437100000000001 | RDKit |
| -0.3437 | RDKit | |
| Molar Refractivity | 37.0708 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 138.09054632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 138.17 g/mol. Edit any field — others recompute live.
