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2,5-Diamino-4,6-Dihydroxypyrimidine
CAS: 40769-69-5 | C4H6N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40769-69-5
Molecular Formula:
C4H6N4O2
Molecular Weight:
142.118 g/mol
Names and Synonyms:
2,5-Diamino-4,6-Dihydroxypyrimidine
2,5-Diamino-4-hydroxy-1H-pyrimidin-6-one
4,6-Dihydroxy-2,5-diaminopyrimidine
2,5-Diaminopyrimidine-4,6-diol
2,5-Diamino-4,6-dihydroxypyrimidine
2,5-Diamino-6-hydroxy-4(3H)-pyrimidinone
4,6-Pyrimidinediol, 2,5-diamino-
4(1H)-Pyrimidinone, 2,5-diamino-6-hydroxy-
4(3H)-Pyrimidinone, 2,5-diamino-6-hydroxy-
Identifiers:
SMILES:
N=c1nc(O)c(N)c(O)[nH]1
InChI:
InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)
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 | 142.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=NC(O)=C1N)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=HWSJQFCTYLBBOF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,5-Diamino-4,6-dihydroxypyrimidine None | Legacy Database |
| LogP | -1.1174300000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.118 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.049075432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 5 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 | 119.00999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.184400000000004 | RDKit |
