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NSC 54507
CAS: 6622-92-0 | C6H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6622-92-0
Molecular Formula:
C6H8N2O
Molecular Weight:
124.143 g/mol
Names and Synonyms:
NSC 54507
2,6-Dimethyl-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 2,6-dimethyl-
4(1H)-Pyrimidinone, 2,6-dimethyl-
2,6-Dimethyl-4(3H)-pyrimidinone
2,4-Dimethyl-6-hydroxypyrimidine
6-Hydroxy-2,4-dimethylpyrimidine
4-Hydroxy-2,6-dimethylpyrimidine
2,6-Dimethyl-4-hydroxypyrimidine
2,6-Dimethylpyrimidin-4-one
2,6-Dimethyl-4-pyrimidinol
2,6-Dimethyl-1H-pyrimidin-4-one
Identifiers:
SMILES:
Cc1cc(O)nc(C)n1
InChI:
InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)
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 | 124.14 g/mol | Legacy Database |
| cas-boiling-point | 111 °C @ Press: 0.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C1N=C(NC(=C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=UQFHLJKWYIJISA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 190-194 °C None | Legacy Database |
| cas-name | 2,6-Dimethyl-4(3H)-pyrimidinone None | Legacy Database |
| LogP | 0.7990399999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.143 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 46.010000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.17079999999999 | RDKit |
