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4,6-Diamino-5-Nitropyrimidine
CAS: 2164-84-3 | C4H5N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2164-84-3
Molecular Formula:
C4H5N5O2
Molecular Mass:
155.12 g/mol
Names and Synonyms:
4,6-Diamino-5-Nitropyrimidine
4,6-Pyrimidinediamine, 5-nitro-
Pyrimidine, 4,6-diamino-5-nitro-
5-Nitro-4,6-pyrimidinediamine
4,6-Diamino-5-nitropyrimidine
NSC 26753
NSC 45756
Identifiers:
SMILES:
N=c1[nH]cnc(N)c1[N+](=O)[O-]
InChI:
InChI=1S/C4H5N5O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H,(H4,5,6,7,8)
Key Properties
Melting Point
>250 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.12 g/mol | CAS Common Chemistry |
| 155.11700000000002 g/mol | RDKit | |
| 155.0443244 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 |
| Molar Refractivity | 35.5092 | RDKit |
