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1000576-25-9 | 2-(4-Bromophenacylthio)-4-(2-chloro-6-fluorobenzyloxy)-5-(4-chlorobenzyl)-6-methylpyrimidine
CAS No: 1000576-25-9 Catalog No: AG01F2YT MDL No:
Product Description
Catalog Number:
AG01F2YT
Chemical Name:
2-(4-Bromophenacylthio)-4-(2-chloro-6-fluorobenzyloxy)-5-(4-chlorobenzyl)-6-methylpyrimidine
CAS Number:
1000576-25-9
Molecular Formula:
C27H20BrCl2FN2O2S
Molecular Weight:
606.3333
IUPAC Name:
1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone
InChI:
InChI=1S/C27H20BrCl2FN2O2S/c1-16-21(13-17-5-11-20(29)12-6-17)26(35-14-22-23(30)3-2-4-24(22)31)33-27(32-16)36-15-25(34)18-7-9-19(28)10-8-18/h2-12H,13-15H2,1H3
InChI Key:
MNRIJCLFBRBJNR-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)Cc1c(C)nc(nc1OCc1c(F)cccc1Cl)SCC(=O)c1ccc(cc1)Br
Properties
Complexity:
697
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
603.979g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
606.331g/mol
Monoisotopic Mass:
603.979g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.6
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