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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 Mass:
126.12 g/mol
Names and Synonyms:
1-Methyluracil
2,4(1H,3H)-Pyrimidinedione, 1-methyl-
Uracil, 1-methyl-
1-Methyl-2,4(1H,3H)-pyrimidinedione
1-Methyluracil
N1-Methyluracil
NSC 44432
Pseudothymine
1-Methyl-1H,3H-pyrimidine-2,4-dione
1-Methylpyrimidine-2,4-dione
1-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
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)
Key Properties
Melting Point
237 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.12 g/mol | CAS Common Chemistry |
| 126.115 g/mol | RDKit | |
| 126.042927432 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CN(C(=O)N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XBCXJKGHPABGSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237 °C | CAS Common Chemistry |
| Name | 1-Methyluracil | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | -0.5141 | RDKit |
| Molar Refractivity | 31.142799999999987 | RDKit |
