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Molecule
2,4-Diaminopyrimidine
CAS: 156-81-0 · C4H6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 156-81-0
- Molecular Formula
- C4H6N4
- Molecular Mass
- 110.12 g/mol
Identifiers
CAS Registry Number
156-81-0
SMILES
N=c1cc[nH]c(=N)[nH]1
InChI Key
YAAWASYJIRZXSZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
Names and Synonyms
- 2,4-Diaminopyrimidine Systematic Name
- 2,4-Pyrimidinediamine Synonym
- Pyrimidine, 2,4-diamino- Synonym
- 2,4-Diaminopyrimidine Synonym
- NSC 30856 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| 110.11999999999999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-Diaminopyrimidine | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=NC1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YAAWASYJIRZXSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | 2,4-Diaminopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.28 Ų | RDKit |
| LogP | -0.6982600000000003 | RDKit |
| -0.6983 | RDKit | |
| Molar Refractivity | 26.852800000000002 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.
