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2,4-Diamino-6-Hydroxypyrimidine
CAS: 56-06-4 | C4H6N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-06-4
Molecular Formula:
C4H6N4O
Molecular Weight:
126.11899999999999 g/mol
Names and Synonyms:
2,4-Diamino-6-Hydroxypyrimidine
4(3H)-Pyrimidinone, 2,6-diamino-
4(1H)-Pyrimidinone, 2,6-diamino-
2,6-Diamino-4(3H)-pyrimidinone
2,4-Diamino-6-hydroxypyrimidine
2,6-Diamino-4-pyrimidinol
2,6-Diamino-4-hydroxypyrimidine
6-Hydroxy-2,4-pyrimidinediamine
2,6-Diamino-4(1H)-pyrimidinone
6-Aminoisocytosine
2,6-Diaminopyrimidin-4-one
2,4-Diamino-6-pyrimidinone
NSC 44914
NSC 680818
NSC 9302
2,6-Diamino-3,4-dihydropyrimidin-4-one
6-Hydroxy-2,4-diaminopyrimidine
2,6-Diamino-3H-pyrimidin-4-one
4-Hydroxypyrimidine-2,6-diamine
2,6-Diamino-1,4-dihydropyrimidin-4-one
2,6-Diamino-1H-pyrimidin-4-one
Identifiers:
SMILES:
N=c1nc(O)cc(N)[nH]1
InChI:
InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=C(N)NC(N)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=SWELIMKTDYHAOY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 286 °C (decomp) None | Legacy Database |
| cas-name | 2,4-Diamino-6-hydroxypyrimidine None | Legacy Database |
| LogP | -0.8230300000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.11899999999999 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 | 4 count | RDKit |
| Hydrogen Bond Donors | 4 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 | 98.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.519600000000004 | RDKit |
