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Molecule
5-Fluoro-2-Methoxy-4(3H)-Pyrimidinone
CAS: 1480-96-2 · C5H5FN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1480-96-2
- Molecular Formula
- C5H5FN2O2
- Molecular Mass
- 144.11 g/mol
Identifiers
CAS Registry Number
1480-96-2
SMILES
COc1ncc(F)c(O)n1
InChI Key
VMIFBCPINLZNNI-UHFFFAOYSA-N
InChI
InChI=1S/C5H5FN2O2/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
Names and Synonyms
- 5-Fluoro-2-Methoxy-4(3H)-Pyrimidinone Systematic Name
- 4(3H)-Pyrimidinone, 5-fluoro-2-methoxy- Synonym
- 4(1H)-Pyrimidinone, 5-fluoro-2-methoxy- Synonym
- 5-Fluoro-2-methoxy-4(3H)-pyrimidinone Synonym
- NSC 527067 Synonym
- 5-Fluoro-4-hydroxy-2-methoxypyrimidine Synonym
- 2-Methoxy-4-hydroxy-5-fluoropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.11 g/mol | CAS Common Chemistry |
| 144.10500000000002 g/mol | RDKit | |
| 144.105 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=NC=C1F)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H5FN2O2/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VMIFBCPINLZNNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Fluoro-2-methoxy-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.24 Ų | RDKit |
| 54.18 Ų | chempirical lib | |
| LogP | 0.3298999999999999 | RDKit |
| 0.3299 | RDKit | |
| Molar Refractivity | 30.206799999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 144.03350562 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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0 ppm
| 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.
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MW = 144.11 g/mol. Edit any field — others recompute live.
