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205381-68-6 | BENZONITRILE, 4-[[4-AMINO-6-[(5-BROMO-2-METHOXYPHENYL)METHYL]-1,3,5-TRIAZIN-2-YL]AMINO]-
CAS No: 205381-68-6 Catalog No: AG002A1P MDL No:
Product Description
Catalog Number:
AG002A1P
Chemical Name:
BENZONITRILE, 4-[[4-AMINO-6-[(5-BROMO-2-METHOXYPHENYL)METHYL]-1,3,5-TRIAZIN-2-YL]AMINO]-
CAS Number:
205381-68-6
Molecular Formula:
C18H15BrN6O
Molecular Weight:
411.2553
IUPAC Name:
4-[[4-amino-6-[(5-bromo-2-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
InChI:
InChI=1S/C18H15BrN6O/c1-26-15-7-4-13(19)8-12(15)9-16-23-17(21)25-18(24-16)22-14-5-2-11(10-20)3-6-14/h2-8H,9H2,1H3,(H3,21,22,23,24,25)
InChI Key:
NZZOTAOAONSNOO-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Cc1cc(Br)ccc1OC
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.049g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
411.263g/mol
Monoisotopic Mass:
410.049g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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