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Molecule
2-Ethoxy-5-Fluoro-4(3H)-Pyrimidinone
CAS: 56177-80-1 · C6H7FN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56177-80-1
- Molecular Formula
- C6H7FN2O2
- Molecular Mass
- 158.13 g/mol
Identifiers
CAS Registry Number
56177-80-1
SMILES
CCOc1ncc(F)c(O)n1
InChI Key
XREDGJFKPWBNRQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10)
Names and Synonyms
- 2-Ethoxy-5-Fluoro-4(3H)-Pyrimidinone Synonym
- 4(3H)-Pyrimidinone, 2-ethoxy-5-fluoro- Synonym
- 4(1H)-Pyrimidinone, 2-ethoxy-5-fluoro- Synonym
- 2-Ethoxy-5-fluoro-4(3H)-pyrimidinone Synonym
- 2-Ethoxy-5-fluoropyrimidin-4-ol Synonym
- 2-Ethoxy-5-fluoro-3,4-dihydropyrimidin-4-one Synonym
- 2-Ethoxy-5-fluoro-1H-pyrimidin-6-one Synonym
- 2-Ethoxy-5-fluoro-1,4-dihydropyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.13 g/mol | CAS Common Chemistry |
| 158.132 g/mol | RDKit | |
| Name | 2-Ethoxy-5-fluoro-4(3H)-pyrimidinone | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=NC=C1F)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=XREDGJFKPWBNRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.24 Ų | RDKit |
| 54.18 Ų | chempirical lib | |
| LogP | 0.7199999999999998 | RDKit |
| 0.72 | RDKit | |
| Molar Refractivity | 34.823800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 158.049155684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 158.13 g/mol. Edit any field — others recompute live.
