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2,4,6-Triaminopyrimidine
CAS: 1004-38-2 | C4H7N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1004-38-2
Molecular Formula:
C4H7N5
Molecular Weight:
125.135 g/mol
Names and Synonyms:
2,4,6-Triaminopyrimidine
2,4,6-Triaminopyrimidine
NSC 26493
Pyrimidine, 2,4,6-triamino-
2,4,6-Pyrimidinetriamine
Identifiers:
SMILES:
N=c1cc(N)[nH]c(=N)[nH]1
InChI:
InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.135 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.07014522399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 5 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 | 105.29999999999998 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.11606 | RDKit |
| molecular_mass | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1C(=NC(N)=CC1N)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=JTTIOYHBNXDJOD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 249-251 °C None | Legacy Database |
| cas-name | 2,4,6-Triaminopyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.26520000000001 | RDKit |
