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155271-79-7 | 1H-Purine-2,6-dione, 8-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS No: 155271-79-7 Catalog No: AG001NSQ MDL No:
Product Description
Catalog Number:
AG001NSQ
Chemical Name:
1H-Purine-2,6-dione, 8-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS Number:
155271-79-7
Molecular Formula:
C20H18F6N4O2
Molecular Weight:
460.3729
IUPAC Name:
8-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
InChI:
InChI=1S/C20H18F6N4O2/c1-4-29-16-15(17(31)30(5-2)18(29)32)28(3)14(27-16)7-6-11-8-12(19(21,22)23)10-13(9-11)20(24,25)26/h6-10H,4-5H2,1-3H3
InChI Key:
ZHJWWFOSGRVDSN-UHFFFAOYSA-N
SMILES:
CCn1c(=O)n(CC)c(=O)c2c1nc(n2C)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Properties
Complexity:
733
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.133g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
460.38g/mol
Monoisotopic Mass:
460.133g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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