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2-Amino-5-Methyl-4,6(1H,5H)-Pyrimidinedione
CAS: 55477-35-5 | C5H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55477-35-5
Molecular Formula:
C5H7N3O2
Molecular Weight:
141.13000000000002 g/mol
Names and Synonyms:
2-Amino-5-Methyl-4,6(1H,5H)-Pyrimidinedione
2-Imino-5-methyldihydropyrimidine-4,6(1H,5H)-dione
2-Amino-5-methyl-1,4,5,6-tetrahydropyrimidine-4,6-dione
2-Amino-4,6-dioxo-5-methylpyrimidine
2-Amino-5-methyl-4,6-dioxopyrimidine
2-Amino-5-methyl-4,6(1H,5H)-pyrimidinedione
4,6(1H,5H)-Pyrimidinedione, 2-amino-5-methyl-
Identifiers:
SMILES:
CC1C(O)=NC(=N)N=C1O
InChI:
InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h2H,1H3,(H3,6,7,8,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.13000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.053826464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 89.03000000000002 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.48386999999999997 | RDKit |
| molecular_mass | 141.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=C(N)NC(=O)C1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h2H,1H3,(H3,6,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=JAJGJSALTQUCAJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Amino-5-methyl-4,6(1H,5H)-pyrimidinedione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.01829999999999 | RDKit |
