chempirical

5-(2,6-Dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-6H-pyrimido[1,6-B]pyridazin-6-one

C19H9Cl2F2N3OSCAS 209410-46-8436.26 g/mol

Open in Covalent MOL file
ONNNSFFClCl
Aryl halideSulfide

Properties

Molecular formula
C19H9Cl2F2N3OS
Molar mass
436.26 g/mol
Exact mass
434.9811 Da
Melting point
261–264 °C
logP
5.49Crippen estimate
Polar surface area
47.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
209410-46-8
SMILES
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey
VEPKQEUBKLEPRA-UHFFFAOYSA-N
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

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Names and synonyms

5 names
  • 6H-Pyrimido[1,6-b]pyridazin-6-one, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-
  • VX 745
  • Neflamapimod
  • VRT 031745
  • VD 31745

Work with 5-(2,6-Dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-6H-pyrimido[1,6-B]pyridazin-6-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Chloro-2,4-difluorobenzene1435-44-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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