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Molecule
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 Mass
- 143.10 g/mol
Identifiers
CAS Registry Number
118-78-5
SMILES
NC1C(O)=NC(=O)N=C1O
InChI Key
PSQZLWHRJMYZHD-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,5H2,(H2,6,7,8,9,10)
Names and Synonyms
- 5-Amino-2,4,6(1H,3H,5H)-Pyrimidinetrione Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-amino- Synonym
- Barbituric acid, 5-amino- Synonym
- Uramil Synonym
- 2,4,6-Pyrimidinetriol, 5-amino- Synonym
- 5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione Synonym
- 5-Aminobarbituric acid Synonym
- Dialuramide Synonym
- 5-Amino-2,4,6-pyrimidinetriol Synonym
- Murexan Synonym
- 5-Amino-2,4,6-trihydroxypyrimidine Synonym
- 5-Amino-6-hydroxy-2,4(1H,3H)-pyrimidinedione Synonym
- Aminobarbituric acid Synonym
- NSC 264287 Synonym
- NSC 3971 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.10 g/mol | CAS Common Chemistry |
| 143.102 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,5H2,(H2,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PSQZLWHRJMYZHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >400 °C | CAS Common Chemistry |
| Name | 5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.27000000000001 Ų | RDKit |
| 108.27 Ų | RDKit | |
| LogP | -0.6397000000000002 | RDKit |
| -0.6397 | RDKit | |
| Molar Refractivity | 33.499 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 143.03309102 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 143.10 g/mol. Edit any field — others recompute live.
