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Molecule
2,4,6-Triaminopyrimidine
CAS: 1004-38-2 · C4H7N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1004-38-2
- Molecular Formula
- C4H7N5
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
1004-38-2
SMILES
N=c1cc(N)[nH]c(=N)[nH]1
InChI Key
JTTIOYHBNXDJOD-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)
Names and Synonyms
- 2,4,6-Triaminopyrimidine Systematic Name
- 2,4,6-Pyrimidinetriamine Synonym
- Pyrimidine, 2,4,6-triamino- Synonym
- 2,4,6-Triaminopyrimidine Synonym
- NSC 26493 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.135 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(N)=CC1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JTTIOYHBNXDJOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249-251 °C | CAS Common Chemistry |
| Name | 2,4,6-Triaminopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.29999999999998 Ų | RDKit |
| 105.3 Ų | RDKit | |
| LogP | -1.11606 | RDKit |
| -1.1161 | RDKit | |
| -1.19 | chempirical lib | |
| Molar Refractivity | 31.26520000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 125.07014522399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7N5.
