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Molecule
N-[5-(Bromomethyl)-4-(4-Fluorophenyl)-6-(1-Methylethyl)-2-Pyrimidinyl]-N-Methylmethanesulfonamide
CAS: 799842-07-2 · C16H19BrFN3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 799842-07-2
- Molecular Formula
- C16H19BrFN3O2S
- Molecular Mass
- 416.32 g/mol
Identifiers
CAS Registry Number
799842-07-2
SMILES
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CBr
InChI Key
PHEVHIWIKJRWDB-UHFFFAOYSA-N
InChI
InChI=1S/C16H19BrFN3O2S/c1-10(2)14-13(9-17)15(11-5-7-12(18)8-6-11)20-16(19-14)21(3)24(4,22)23/h5-8,10H,9H2,1-4H3
Names and Synonyms
- N-[5-(Bromomethyl)-4-(4-Fluorophenyl)-6-(1-Methylethyl)-2-Pyrimidinyl]-N-Methylmethanesulfonamide Systematic Name
- Methanesulfonamide, N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl- Synonym
- N-[5-(Bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide Synonym
- N-[5-Bromomethyl-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide Synonym
- 5-(Bromomethyl)-4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine Synonym
- N-(4-(4-Fluorophenyl)-5-(bromomethyl)-6-isopropyl-pyrimidin-2-yl)-N-methyl-methanesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.32 g/mol | CAS Common Chemistry |
| 416.3160000000001 g/mol | RDKit | |
| 416.316 g/mol | RDKit | |
| 416.309 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N(C=1N=C(C=2C=CC(F)=CC2)C(=C(N1)C(C)C)CBr)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19BrFN3O2S/c1-10(2)14-13(9-17)15(11-5-7-12(18)8-6-11)20-16(19-14)21(3)24(4,22)23/h5-8,10H,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHEVHIWIKJRWDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[5-(Bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.160000000000004 Ų | RDKit |
| 63.16 Ų | RDKit | |
| LogP | 3.696800000000003 | RDKit |
| 3.6968 | RDKit | |
| 3.96 | chempirical lib | |
| Molar Refractivity | 97.39280000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 415.03653816800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 416.32 g/mol. Edit any field — others recompute live.
