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2-Amino-6-Hydroxy-4(3H)-Pyrimidinone
CAS: 56-09-7 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-09-7
Molecular Formula:
C4H5N3O2
Molecular Weight:
127.10299999999997 g/mol
Names and Synonyms:
2-Amino-6-Hydroxy-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 2-amino-6-hydroxy-
4(1H)-Pyrimidinone, 2-amino-6-hydroxy-
4,6-Pyrimidinediol, 2-amino-
2-Amino-6-hydroxy-4(3H)-pyrimidinone
2-Amino-4,6-dihydroxypyrimidine
2-Amino-4,6-pyrimidinedione
2-Amino-4,6-dioxypyrimidine
4,6-Dihydroxy-2-aminopyrimidine
2-Amino-4,6-pyrimidinediol
NSC 15920
NSC 18692
2-Amino-6-hydroxy-3H-pyrimidin-4-one
2-Amino-4,6-dihydroxypyridimine
2-Amino-6-hydroxy-1,4-dihydropyrimidin-4-one
2-Amino-4-hydroxy-1H-pyrimidin-6-one
Identifiers:
SMILES:
N=c1nc(O)cc(O)[nH]1
InChI:
InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)
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 | 127.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(O)N=C(N)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=AUFJTVGCSJNQIF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >330 °C None | Legacy Database |
| cas-name | 2-Amino-6-hydroxy-4(3H)-pyrimidinone None | Legacy Database |
| LogP | -0.6996300000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.10299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.0381764 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 | 92.99000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.772000000000002 | RDKit |
