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180741-01-9 | Ethanone, 1,1'-[5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-1,3-phenylene]bis- (9CI)
CAS No: 180741-01-9 Catalog No: AG0022AK MDL No:
Product Description
Catalog Number:
AG0022AK
Chemical Name:
Ethanone, 1,1'-[5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-1,3-phenylene]bis- (9CI)
CAS Number:
180741-01-9
Molecular Formula:
C13H14N6O2
Molecular Weight:
286.2893
IUPAC Name:
1-[3-acetyl-5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]ethanone
InChI:
InChI=1S/C13H14N6O2/c1-6(20)8-3-9(7(2)21)5-10(4-8)16-13-18-11(14)17-12(15)19-13/h3-5H,1-2H3,(H5,14,15,16,17,18,19)
InChI Key:
XDWNZEIQFVEAOU-UHFFFAOYSA-N
SMILES:
CC(=O)c1cc(Nc2nc(N)nc(n2)N)cc(c1)C(=O)C
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.118g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
286.295g/mol
Monoisotopic Mass:
286.118g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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