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1-Methyl-2,4,6(1H,3H,5H)-Pyrimidinetrione
CAS: 2565-47-1 | C5H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2565-47-1
Molecular Formula:
C5H6N2O3
Molecular Weight:
142.114 g/mol
Names and Synonyms:
1-Methyl-2,4,6(1H,3H,5H)-Pyrimidinetrione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-
Barbituric acid, 1-methyl-
1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
1-Methylbarbituric acid
3-Methylbarbituric acid
N-Methylbarbituric acid
1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione
NSC 81440
1-Methyl-2,4,6-trioxo-hexahydro-pyrimidine
1-Methyl-pyrimidine-2,4,6-trione
1-Methyl-1,3-diazinane-2,4,6-trione
Identifiers:
SMILES:
CN1C(=O)CC(O)=NC1=O
InChI:
InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 142.114 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.037842052 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 | 1 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 | 69.97 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | -0.07499999999999979 | RDKit |
molecular_mass | 142.11 g/mol | Legacy Database |
cas-canonical-smile | O=C1NC(=O)CC(=O)N1C None | Legacy Database |
cas-inchi | InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10) None | Legacy Database |
cas-inchi-key | InChIKey=DCGGMHIZEAHUJL-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 132 °C None | Legacy Database |
cas-name | 1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 32.846799999999995 | RDKit |