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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
Names and Synonyms:
N-(6,8-Difluoro-2-Methyl-4-Quinolinyl)-N′-[4-(Dimethylamino)Phenyl]Urea
Urea, N-(6,8-difluoro-2-methyl-4-quinolinyl)-N′-[4-(dimethylamino)phenyl]-
N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N′-[4-(dimethylamino)phenyl]urea
SB 408124
1-(6,8-Difluoro-2-methyl-quinolin-4-yl)-3-(4-dimethylamino-phenyl)-urea
Identifiers:
SMILES:
Cc1cc(N=C(O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.38 g/mol | CAS Common Chemistry |
| 356.3760000000001 g/mol | RDKit | |
| 356.144867636 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 |
| LogP | 4.545020000000004 | RDKit |
| Molar Refractivity | 100.51150000000005 | RDKit |
