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Molecule
4,6-Diamino-5-Nitropyrimidine
CAS: 2164-84-3 · C4H5N5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2164-84-3
- Molecular Formula
- C4H5N5O2
- Molecular Mass
- 155.12 g/mol
Identifiers
CAS Registry Number
2164-84-3
SMILES
N=c1[nH]cnc(N)c1[N+](=O)[O-]
InChI Key
KUCFBGFPXUXWBQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N5O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H,(H4,5,6,7,8)
Names and Synonyms
- 4,6-Diamino-5-Nitropyrimidine Synonym
- 4,6-Pyrimidinediamine, 5-nitro- Synonym
- Pyrimidine, 4,6-diamino-5-nitro- Synonym
- 5-Nitro-4,6-pyrimidinediamine Synonym
- 4,6-Diamino-5-nitropyrimidine Synonym
- NSC 26753 Synonym
- NSC 45756 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.12 g/mol | CAS Common Chemistry |
| 155.11700000000002 g/mol | RDKit | |
| 155.117 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C(=NC=NC1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N5O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H,(H4,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=KUCFBGFPXUXWBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >250 °C | CAS Common Chemistry |
| Name | 4,6-Diamino-5-nitropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 121.69 Ų | RDKit |
| LogP | -0.62043 | RDKit |
| -0.6204 | RDKit | |
| Molar Refractivity | 35.5092 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.0443244 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 = 155.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N5O2.
