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Molecule
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 Mass
- 110.12 g/mol
Identifiers
CAS Registry Number
13754-19-3
SMILES
N=c1[nH]cncc1N
InChI Key
PPAULTVPKLVLII-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)
Names and Synonyms
- 4,5-Diaminopyrimidine Synonym
- 4,5-Pyrimidinediamine Synonym
- Pyrimidine, 4,5-diamino- Synonym
- 4,5-Diaminopyrimidine Synonym
- 5,6-Diaminopyrimidine Synonym
- NSC 14348 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/4,5-Diaminopyrimidine | CAS Common Chemistry |
| Canonical SMILES | N=1C=NC(N)=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=PPAULTVPKLVLII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-206 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 4,5-Diaminopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.55 Ų | RDKit |
| LogP | -0.5286300000000002 | RDKit |
| -0.5286 | RDKit | |
| Molar Refractivity | 28.854800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 110.05924619199999 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 = 110.12 g/mol. Edit any field — others recompute live.
