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1-Methyluracil
CAS: 615-77-0 | C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-77-0
Molecular Formula:
C5H6N2O2
Molecular Weight:
126.115 g/mol
Names and Synonyms:
1-Methyluracil
1-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
1-Methylpyrimidine-2,4-dione
1-Methyl-1H,3H-pyrimidine-2,4-dione
Pseudothymine
NSC 44432
N1-Methyluracil
1-Methyluracil
1-Methyl-2,4(1H,3H)-pyrimidinedione
Uracil, 1-methyl-
2,4(1H,3H)-Pyrimidinedione, 1-methyl-
Identifiers:
SMILES:
Cn1ccc(O)nc1=O
InChI:
InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
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 | 126.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=CN(C(=O)N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=XBCXJKGHPABGSD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 237 °C None | Legacy Database |
| cas-name | 1-Methyluracil None | Legacy Database |
| LogP | -0.5141 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.115 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.12 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.142799999999987 | RDKit |
