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6-Ethyl-5-Fluoro-4(3H)-Pyrimidinone
CAS: 137234-87-8 | C6H7FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
137234-87-8
Molecular Formula:
C6H7FN2O
Molecular Mass:
142.13 g/mol
Names and Synonyms:
6-Ethyl-5-Fluoro-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 6-ethyl-5-fluoro-
4(1H)-Pyrimidinone, 6-ethyl-5-fluoro-
6-Ethyl-5-fluoro-4(3H)-pyrimidinone
6-Ethyl-5-fluoropyrimidin-4(3H)-one
6-Ethyl-5-fluoro-4-hydroxypyrimidine
6-Ethyl-5-fluoropyrimidin-4-ol
Identifiers:
SMILES:
CCc1ncnc(O)c1F
InChI:
InChI=1S/C6H7FN2O/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)
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 |
|---|
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 | 142.13 g/mol | CAS Common Chemistry |
| 142.13299999999998 g/mol | RDKit | |
| 142.054241064 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC(=C1F)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H7FN2O/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEMRCKIJEFNNCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Ethyl-5-fluoro-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 0.8836999999999999 | RDKit |
| Molar Refractivity | 33.032799999999995 | RDKit |
