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2,6-Diamino-5-Nitroso-4(3H)-Pyrimidinone
CAS: 2387-48-6 | C4H5N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2387-48-6
Molecular Formula:
C4H5N5O2
Molecular Mass:
155.12 g/mol
Names and Synonyms:
2,6-Diamino-5-Nitroso-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 2,6-diamino-5-nitroso-
4(1H)-Pyrimidinone, 2,6-diamino-5-nitroso-
4-Pyrimidinol, 2,6-diamino-5-nitroso-
2,6-Diamino-5-nitroso-4(3H)-pyrimidinone
2,6-Diamino-5-nitroso-4-pyrimidinol
2,6-Diamino-4-hydroxy-5-nitrosopyrimidine
2,4-Diamino-5-nitroso-6-pyrimidinol
2,4-Diamino-6-hydroxy-5-nitrosopyrimidine
2,4-Diamino-5-nitroso-6-hydroxypyrimidine
NSC 677503
NSC 83516
NSC 9301
2,6-Diamino-5-nitroso-1,4-dihydropyrimidin-4-one
2,6-Diamino-5-nitroso-1H-pyrimidin-4-one
Identifiers:
SMILES:
N=c1nc(O)c(N=O)c(N)[nH]1
InChI:
InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
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 |
| 155.117 g/mol | RDKit | |
| 155.0443244 g/mol | RDKit | |
| Canonical SMILES | O=NC=1C(=O)N=C(N)NC1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HVMRLFSFHWCUCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Diamino-5-nitroso-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 128.21 Ų | RDKit |
| LogP | -0.4251300000000002 | RDKit |
| Molar Refractivity | 35.974599999999995 | RDKit |
