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Molecule
N-[4-(4-Fluorophenyl)-5-Formyl-6-(1-Methylethyl)-2-Pyrimidinyl]-N-Methylmethanesulfonamide
CAS: 147118-37-4 · C16H18FN3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 147118-37-4
- Molecular Formula
- C16H18FN3O3S
- Molecular Mass
- 351.40 g/mol
Identifiers
CAS Registry Number
147118-37-4
SMILES
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=O
InChI Key
WOCOTUDOVSLFOB-UHFFFAOYSA-N
InChI
InChI=1S/C16H18FN3O3S/c1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-10H,1-4H3
Names and Synonyms
- N-[4-(4-Fluorophenyl)-5-Formyl-6-(1-Methylethyl)-2-Pyrimidinyl]-N-Methylmethanesulfonamide Systematic Name
- Methanesulfonamide, N-[4-(4-fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl- Synonym
- N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide Synonym
- 4-(4-Fluorophenyl)-6-isopropyl-2-(N-methyl-N-methylsulfonylamino)-5-pyrimidinecarboxaldehyde Synonym
- N-[4-(4-Fluorophenyl)-5-formyl-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide Synonym
- 4-(4-Fluorophenyl)-5-formyl-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.40 g/mol | CAS Common Chemistry |
| 351.4030000000001 g/mol | RDKit | |
| 351.403 g/mol | RDKit | |
| 351.396 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1C(=NC(=NC1C(C)C)N(C)S(=O)(=O)C)C=2C=CC(F)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18FN3O3S/c1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WOCOTUDOVSLFOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.23 Ų | RDKit |
| LogP | 2.6144000000000007 | RDKit |
| 2.6144 | RDKit | |
| 2.61 | chempirical lib | |
| Molar Refractivity | 90.14930000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 351.10529065599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 351.40 g/mol. Edit any field — others recompute live.
