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2,4-Diaminopyrimidine 3-N-Oxide
CAS: 74638-76-9 | C4H6N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74638-76-9
Molecular Formula:
C4H6N4O
Molecular Mass:
126.12 g/mol
Names and Synonyms:
2,4-Diaminopyrimidine 3-N-Oxide
2,4-Pyrimidinediamine, 3-oxide
2,4-Diaminopyrimidine 3-N-oxide
Kopexil
2,6-Diaminopyrimidin-1-ium-1-olate
Identifiers:
SMILES:
N=c1[nH]ccc(N)[n+]1[O-]
InChI:
InChI=1S/C4H6N4O/c5-3-1-2-7-4(6)8(3)9/h1-2H,5H2,(H2,6,7)
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 | 126.12 g/mol | CAS Common Chemistry |
| 126.11900000000001 g/mol | RDKit | |
| 126.05416081199999 g/mol | RDKit | |
| Canonical SMILES | O=N=1C(=NC=CC1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O/c5-3-1-2-7-4(6)8(3)9/h1-2H,5H2,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=SGHQFNHCCOBUKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Diaminopyrimidine 3-N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.6 Ų | RDKit |
| LogP | -1.2902299999999998 | RDKit |
| Molar Refractivity | 30.0198 | RDKit |
