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Molecule
2,4-Diamino-6-Hydroxypyrimidine
CAS: 56-06-4 · C4H6N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56-06-4
- Molecular Formula
- C4H6N4O
- Molecular Mass
- 126.12 g/mol
Identifiers
CAS Registry Number
56-06-4
SMILES
N=c1nc(O)cc(N)[nH]1
InChI Key
SWELIMKTDYHAOY-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
Names and Synonyms
- 2,4-Diamino-6-Hydroxypyrimidine Synonym
- 4(3H)-Pyrimidinone, 2,6-diamino- Synonym
- 4(1H)-Pyrimidinone, 2,6-diamino- Synonym
- 2,6-Diamino-4(3H)-pyrimidinone Synonym
- 2,4-Diamino-6-hydroxypyrimidine Synonym
- 2,6-Diamino-4-pyrimidinol Synonym
- 2,6-Diamino-4-hydroxypyrimidine Synonym
- 6-Hydroxy-2,4-pyrimidinediamine Synonym
- 2,6-Diamino-4(1H)-pyrimidinone Synonym
- 6-Aminoisocytosine Synonym
- 2,6-Diaminopyrimidin-4-one Synonym
- 2,4-Diamino-6-pyrimidinone Synonym
- NSC 44914 Synonym
- NSC 680818 Synonym
- NSC 9302 Synonym
- 2,6-Diamino-3,4-dihydropyrimidin-4-one Synonym
- 6-Hydroxy-2,4-diaminopyrimidine Synonym
- 2,6-Diamino-3H-pyrimidin-4-one Synonym
- 4-Hydroxypyrimidine-2,6-diamine Synonym
- 2,6-Diamino-1,4-dihydropyrimidin-4-one Synonym
- 2,6-Diamino-1H-pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.12 g/mol | CAS Common Chemistry |
| 126.11899999999999 g/mol | RDKit | |
| 126.119 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SWELIMKTDYHAOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286 °C (decomp) | CAS Common Chemistry |
| Name | 2,4-Diamino-6-hydroxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.78 Ų | RDKit |
| LogP | -0.8230300000000004 | RDKit |
| -0.823 | RDKit | |
| Molar Refractivity | 30.519600000000004 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
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.
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.
