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Molecule
2-Amino-5-Methyl-4,6(1H,5H)-Pyrimidinedione
CAS: 55477-35-5 · C5H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55477-35-5
- Molecular Formula
- C5H7N3O2
- Molecular Mass
- 141.13 g/mol
Identifiers
CAS Registry Number
55477-35-5
SMILES
CC1C(O)=NC(=N)N=C1O
InChI Key
JAJGJSALTQUCAJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h2H,1H3,(H3,6,7,8,9,10)
Names and Synonyms
- 2-Amino-5-Methyl-4,6(1H,5H)-Pyrimidinedione Systematic Name
- 4,6(1H,5H)-Pyrimidinedione, 2-amino-5-methyl- Synonym
- 2-Amino-5-methyl-4,6(1H,5H)-pyrimidinedione Synonym
- 2-Amino-5-methyl-4,6-dioxopyrimidine Synonym
- 2-Amino-4,6-dioxo-5-methylpyrimidine Synonym
- 2-Amino-5-methyl-1,4,5,6-tetrahydropyrimidine-4,6-dione Synonym
- 2-Imino-5-methyldihydropyrimidine-4,6(1H,5H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.13 g/mol | CAS Common Chemistry |
| 141.13000000000002 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC(=O)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h2H,1H3,(H3,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JAJGJSALTQUCAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-5-methyl-4,6(1H,5H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.03000000000002 Ų | RDKit |
| 89.03 Ų | RDKit | |
| LogP | 0.48386999999999997 | RDKit |
| 0.4839 | RDKit | |
| Molar Refractivity | 37.01829999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 141.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 141.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O2.
