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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 Weight:
126.11900000000001 g/mol
Names and Synonyms:
2,4-Diaminopyrimidine 3-N-Oxide
2,6-Diaminopyrimidin-1-ium-1-olate
Kopexil
2,4-Diaminopyrimidine 3-N-oxide
2,4-Pyrimidinediamine, 3-oxide
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.11900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.05416081199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 92.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.2902299999999998 | RDKit |
| molecular_mass | 126.12 g/mol | Legacy Database |
| cas-canonical-smile | O=N=1C(=NC=CC1N)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N4O/c5-3-1-2-7-4(6)8(3)9/h1-2H,5H2,(H2,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=SGHQFNHCCOBUKB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,4-Diaminopyrimidine 3-N-oxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.0198 | RDKit |
