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188299-93-6 | [2,5'-Bi-1H-benzimidazole]-4',7'-dione, 2'-(chloromethyl)-6'-hydroxy-1'-methyl-6-(4-methyl-1-piperazinyl)-
CAS No: 188299-93-6 Catalog No: AG002GSM MDL No:
Product Description
Catalog Number:
AG002GSM
Chemical Name:
[2,5'-Bi-1H-benzimidazole]-4',7'-dione, 2'-(chloromethyl)-6'-hydroxy-1'-methyl-6-(4-methyl-1-piperazinyl)-
CAS Number:
188299-93-6
Molecular Formula:
C21H21ClN6O3
Molecular Weight:
440.8828
IUPAC Name:
2-(chloromethyl)-7-hydroxy-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzimidazole-4,5-dione
InChI:
InChI=1S/C21H21ClN6O3/c1-26-5-7-28(8-6-26)11-3-4-12-13(9-11)24-21(23-12)15-18(29)16-17(20(31)19(15)30)27(2)14(10-22)25-16/h3-4,9,29H,5-8,10H2,1-2H3,(H,23,24)
InChI Key:
KBABJWHEUNEVEU-UHFFFAOYSA-N
SMILES:
ClCc1nc2c(n1C)C(=O)C(=C(C2=O)c1nc2c([nH]1)cc(cc2)N1CCN(CC1)C)O
Properties
Complexity:
785
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.136g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
440.888g/mol
Monoisotopic Mass:
440.136g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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