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4,5-Diaminopyrimidine
CAS: 13754-19-3 | C4H6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13754-19-3
Molecular Formula:
C4H6N4
Molecular Weight:
110.12 g/mol
Names and Synonyms:
4,5-Diaminopyrimidine
4,5-Pyrimidinediamine
Pyrimidine, 4,5-diamino-
4,5-Diaminopyrimidine
5,6-Diaminopyrimidine
NSC 14348
Identifiers:
SMILES:
N=c1[nH]cncc1N
InChI:
InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)
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 | 110.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4,5-Diaminopyrimidine None | Legacy Database |
| cas-canonical-smile | N=1C=NC(N)=C(N)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=PPAULTVPKLVLII-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 205-206 °C @ Solvent: Ethyl acetate None | Legacy Database |
| cas-name | 4,5-Diaminopyrimidine None | Legacy Database |
| wikipedia-name | 4,5-Diaminopyrimidine None | Legacy Database |
| LogP | -0.5286300000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.12 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.05924619199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 78.55 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.854800000000004 | RDKit |
