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Molecule
Carmofur
CAS: 61422-45-5 · C11H16FN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61422-45-5
- Molecular Formula
- C11H16FN3O3
- Molecular Mass
- 257.27 g/mol
Identifiers
CAS Registry Number
61422-45-5
SMILES
CCCCCCN=C(O)n1cc(F)c(O)nc1=O
InChI Key
AOCCBINRVIKJHY-UHFFFAOYSA-N
InChI
InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
Names and Synonyms
- Carmofur Common Name
- 1(2H)-Pyrimidinecarboxamide, 5-fluoro-N-hexyl-3,4-dihydro-2,4-dioxo- Synonym
- 5-Fluoro-N-hexyl-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinecarboxamide Synonym
- 1-(Hexylcarbamoyl)-5-fluorouracil Synonym
- 1-(n-Hexylcarbamoyl)-5-fluorouracil Synonym
- HCFU Synonym
- 1-(Hexylcarbamyl)-5-fluorouracil Synonym
- Carmofur Synonym
- Mifurol Synonym
- Yamaful Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.27 g/mol | CAS Common Chemistry |
| 257.265 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1F)C(=O)NCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=AOCCBINRVIKJHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | Carmofur | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.71000000000001 Ų | RDKit |
| 87.71 Ų | RDKit | |
| 94.25 Ų | chempirical lib | |
| LogP | 1.4304 | RDKit |
| 1.38 | chempirical lib | |
| Molar Refractivity | 64.59060000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 257.117569592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
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.
External Resources
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MW = 257.27 g/mol. Edit any field — others recompute live.
