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5-Amino-2,4,6(1H,3H,5H)-Pyrimidinetrione
CAS: 118-78-5 | C4H5N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-78-5
Molecular Formula:
C4H5N3O3
Molecular Weight:
143.102 g/mol
Names and Synonyms:
5-Amino-2,4,6(1H,3H,5H)-Pyrimidinetrione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-amino-
Barbituric acid, 5-amino-
Uramil
2,4,6-Pyrimidinetriol, 5-amino-
5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione
5-Aminobarbituric acid
Dialuramide
5-Amino-2,4,6-pyrimidinetriol
Murexan
5-Amino-2,4,6-trihydroxypyrimidine
5-Amino-6-hydroxy-2,4(1H,3H)-pyrimidinedione
Aminobarbituric acid
NSC 264287
NSC 3971
Identifiers:
SMILES:
NC1C(O)=NC(=O)N=C1O
InChI:
InChI=1S/C4H5N3O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,5H2,(H2,6,7,8,9,10)
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 | 143.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)C(N)C(=O)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,5H2,(H2,6,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=PSQZLWHRJMYZHD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >400 °C None | Legacy Database |
| cas-name | 5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione None | Legacy Database |
| LogP | -0.6397000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.102 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.03309102 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 108.27000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.499 | RDKit |
