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Molecule
2,4-Diaminopyrimidine 3-N-Oxide
CAS: 74638-76-9 · C4H6N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74638-76-9
- Molecular Formula
- C4H6N4O
- Molecular Mass
- 126.12 g/mol
Identifiers
CAS Registry Number
74638-76-9
SMILES
N=c1[nH]ccc(N)[n+]1[O-]
InChI Key
SGHQFNHCCOBUKB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O/c5-3-1-2-7-4(6)8(3)9/h1-2H,5H2,(H2,6,7)
Names and Synonyms
- 2,4-Diaminopyrimidine 3-N-Oxide Systematic Name
- 2,4-Pyrimidinediamine, 3-oxide Synonym
- 2,4-Diaminopyrimidine 3-N-oxide Synonym
- Kopexil Synonym
- 2,6-Diaminopyrimidin-1-ium-1-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.12 g/mol | CAS Common Chemistry |
| 126.11900000000001 g/mol | RDKit | |
| 126.119 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 |
| -1.2902 | RDKit | |
| Molar Refractivity | 30.0198 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 126.05416081199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 126.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N4O.
