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5-(2,6-Dichlorophenyl)-2-[(2,4-Difluorophenyl)Thio]-6H-Pyrimido[1,6-B]Pyridazin-6-One
CAS: 209410-46-8 | C19H9Cl2F2N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
209410-46-8
Molecular Formula:
C19H9Cl2F2N3OS
Molecular Mass:
436.27 g/mol
Names and Synonyms:
5-(2,6-Dichlorophenyl)-2-[(2,4-Difluorophenyl)Thio]-6H-Pyrimido[1,6-B]Pyridazin-6-One
6H-Pyrimido[1,6-b]pyridazin-6-one, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-
5-(2,6-Dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-6H-pyrimido[1,6-b]pyridazin-6-one
VX 745
Neflamapimod
VRT 031745
VD 31745
Identifiers:
SMILES:
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChI:
InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
Key Properties
Melting Point
261-264 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 436.27 g/mol | CAS Common Chemistry |
| 436.2700000000001 g/mol | RDKit | |
| 434.981144708 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CN2N=C(SC3=CC=C(F)C=C3F)C=CC2=C1C=4C(Cl)=CC=CC4Cl | CAS Common Chemistry |
| InChI | InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=VEPKQEUBKLEPRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261-264 °C | CAS Common Chemistry |
| Name | 5-(2,6-Dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-6H-pyrimido[1,6-b]pyridazin-6-one | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 47.260000000000005 Ų | RDKit |
| LogP | 5.492700000000003 | RDKit |
| Molar Refractivity | 105.19399999999999 | RDKit |
