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Molecule
N-(6,8-Difluoro-2-Methyl-4-Quinolinyl)-N′-[4-(Dimethylamino)Phenyl]Urea
CAS: 288150-92-5 · C19H18F2N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 288150-92-5
- Molecular Formula
- C19H18F2N4O
- Molecular Mass
- 356.38 g/mol
Identifiers
CAS Registry Number
288150-92-5
SMILES
Cc1cc(N=C(O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1
InChI Key
JTARFZSNUAGHRB-UHFFFAOYSA-N
InChI
InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)
Names and Synonyms
- N-(6,8-Difluoro-2-Methyl-4-Quinolinyl)-N′-[4-(Dimethylamino)Phenyl]Urea Systematic Name
- Urea, N-(6,8-difluoro-2-methyl-4-quinolinyl)-N′-[4-(dimethylamino)phenyl]- Synonym
- N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N′-[4-(dimethylamino)phenyl]urea Synonym
- SB 408124 Synonym
- 1-(6,8-Difluoro-2-methyl-quinolin-4-yl)-3-(4-dimethylamino-phenyl)-urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.38 g/mol | CAS Common Chemistry |
| 356.3760000000001 g/mol | RDKit | |
| 356.376 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)N(C)C)NC=2C=C(N=C3C(F)=CC(F)=CC32)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26) | CAS Common Chemistry |
| InChI Key | InChIKey=JTARFZSNUAGHRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N′-[4-(dimethylamino)phenyl]urea | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.75000000000001 Ų | RDKit |
| 60.75 Ų | RDKit | |
| 59.99 Ų | chempirical lib | |
| LogP | 4.545020000000004 | RDKit |
| 4.545 | RDKit | |
| Molar Refractivity | 100.51150000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 356.144867636 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 |
|---|
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 = 356.38 g/mol. Edit any field — others recompute live.
