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1000576-30-6 | 2-(4-Bromophenacylthio)-5-(4-chlorobenzyl)-6-methyl-4-propoxypyrimidine
CAS No: 1000576-30-6 Catalog No: AG01F4S1 MDL No:
Product Description
Catalog Number:
AG01F4S1
Chemical Name:
2-(4-Bromophenacylthio)-5-(4-chlorobenzyl)-6-methyl-4-propoxypyrimidine
CAS Number:
1000576-30-6
Molecular Formula:
C23H22BrClN2O2S
Molecular Weight:
505.8550
IUPAC Name:
1-(4-bromophenyl)-2-[5-[(4-chlorophenyl)methyl]-4-methyl-6-propoxypyrimidin-2-yl]sulfanylethanone
InChI:
InChI=1S/C23H22BrClN2O2S/c1-3-12-29-22-20(13-16-4-10-19(25)11-5-16)15(2)26-23(27-22)30-14-21(28)17-6-8-18(24)9-7-17/h4-11H,3,12-14H2,1-2H3
InChI Key:
OZSUWIGWSIRZGB-UHFFFAOYSA-N
SMILES:
CCCOc1nc(SCC(=O)c2ccc(cc2)Br)nc(c1Cc1ccc(cc1)Cl)C
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
504.027g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
505.855g/mol
Monoisotopic Mass:
504.027g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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