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NSC 18893
CAS: 3524-87-6 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3524-87-6
Molecular Formula:
C5H6N2O
Molecular Weight:
110.116 g/mol
Names and Synonyms:
NSC 18893
6-Methyl-4(3H)-Pyrimidinone
4-Pyrimidinol, 6-methyl-
4(1H)-Pyrimidinone, 6-methyl-
6-Methyl-4(3H)-pyrimidinone
4-Hydroxy-6-methylpyrimidine
6-Methyl-4-oxopyrimidine
6-Methyl-4-pyrimidinol
6-Methyl-4-hydroxypyrimidine
4(3H)-Pyrimidinone, 6-methyl-
NSC 193523
Identifiers:
SMILES:
Cc1cc(O)ncn1
InChI:
InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 110.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=CNC(=C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8) | Legacy Database | |
| cas-inchi-key | InChIKey=LHRIUKSRPHFASO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 210-212 °C (decomp) | Legacy Database | |
| cas-name | 6-Methyl-4(3H)-pyrimidinone | Legacy Database | |
| LogP | 0.4906199999999999 | RDKit | |
| Molecular | Molecular Weight | 110.116 g/mol | RDKit |
| Exact | Exact Molecular Weight | 110.048012812 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 28.43379999999999 | RDKit |
