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Molecule
Methyl 4-(4-Fluorophenyl)-6-(1-Methylethyl)-2-[Methyl(Methylsulfonyl)Amino]-5-Pyrimidinecarboxylate
CAS: 289042-11-1 · C17H20FN3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 289042-11-1
- Molecular Formula
- C17H20FN3O4S
- Molecular Mass
- 381.43 g/mol
Identifiers
CAS Registry Number
289042-11-1
SMILES
COC(=O)c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChI Key
BYVHIGJQQZGFPU-UHFFFAOYSA-N
InChI
InChI=1S/C17H20FN3O4S/c1-10(2)14-13(16(22)25-4)15(11-6-8-12(18)9-7-11)20-17(19-14)21(3)26(5,23)24/h6-10H,1-5H3
Names and Synonyms
- Methyl 4-(4-Fluorophenyl)-6-(1-Methylethyl)-2-[Methyl(Methylsulfonyl)Amino]-5-Pyrimidinecarboxylate Systematic Name
- 5-Pyrimidinecarboxylic acid, 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-, methyl ester Synonym
- Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate Synonym
- 4-(4-Fluorophenyl)-6-isopropyl-2-[(methanesulfonyl)methylamino]pyrimidine-5-carboxylic acid methyl ester Synonym
- Methyl 4-(4-fluorophenyl)-6-isopropyl-2-[N-methyl-N-(methylsulfonyl)amino]pyrimidine-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.43 g/mol | CAS Common Chemistry |
| 381.42900000000014 g/mol | RDKit | |
| 381.429 g/mol | RDKit | |
| 381.422 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C(=NC(=NC1C(C)C)N(C)S(=O)(=O)C)C=2C=CC(F)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H20FN3O4S/c1-10(2)14-13(16(22)25-4)15(11-6-8-12(18)9-7-11)20-17(19-14)21(3)26(5,23)24/h6-10H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BYVHIGJQQZGFPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.46 Ų | RDKit |
| LogP | 2.5885000000000007 | RDKit |
| 2.5885 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 96.10130000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 381.11585534 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 = 381.43 g/mol. Edit any field — others recompute live.
