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Molecule
4,5,6-Pyrimidinetriamine
CAS: 118-70-7 · C4H7N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118-70-7
- Molecular Formula
- C4H7N5
- Molecular Mass
- 125.14 g/mol
Identifiers
CAS Registry Number
118-70-7
SMILES
N=c1[nH]cnc(N)c1N
InChI Key
MPNBXFXEMHPGTK-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N5/c5-2-3(6)8-1-9-4(2)7/h1H,5H2,(H4,6,7,8,9)
Names and Synonyms
- 4,5,6-Pyrimidinetriamine Synonym
- 4,5,6-Pyrimidinetriamine Synonym
- Pyrimidine, 4,5,6-triamino- Synonym
- 4,5,6-Triaminopyrimidine Synonym
- NSC 145059 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.14 g/mol | CAS Common Chemistry |
| 125.13500000000002 g/mol | RDKit | |
| 125.135 g/mol | RDKit | |
| Canonical SMILES | N=1C=NC(N)=C(N)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N5/c5-2-3(6)8-1-9-4(2)7/h1H,5H2,(H4,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MPNBXFXEMHPGTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 257 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 4,5,6-Pyrimidinetriamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.57 Ų | RDKit |
| LogP | -0.9464300000000001 | RDKit |
| -0.9464 | RDKit | |
| Molar Refractivity | 33.2672 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
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.
External Resources
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MW = 125.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7N5.
