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Mizolastine Impurity 1

CAT: 1299-RM-M092601-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M092601-01Size:10 mg
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CAS Number
935860-13-2
Synonyms
5,5'-methylenebis (2- ((1- (1- (4-fluorobenzyl) -1H-benzo[d]imidazol-2-yl) piperidin-4-yl) (methyl) amino) pyrimidin-4 (3H) -one)
Molecular Formula
C49H50F2N12O2
Molecular Weight
877
Target Alternative Name
Mizolastine
Product Name Synonym
5,5'-methylenebis (2- ((1- (1- (4-fluorobenzyl) -1H-benzo[d]imidazol-2-yl) piperidin-4-yl) (methyl) amino) pyrimidin-4 (3H) -one)

Chemical Information

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one
CAS Number935860-13-2
PubChem CID175674931
IUPAC Name2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one
Molecular FormulaC49H50F2N12O2
Molecular Weight877.0
XLogP6.4
Topological Polar Surface Area132
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count65
Formal Charge0
Complexity1690
SMILES
CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)C5=NC=C(C(=O)N5)CC6=CN=C(NC6=O)N(C)C7CCN(CC7)C8=NC9=CC=CC=C9N8CC1=CC=C(C=C1)F
InChI
InChI=1S/C49H50F2N12O2/c1-58(38-19-23-60(24-20-38)48-54-40-7-3-5-9-42(40)62(48)30-32-11-15-36(50)16-12-32)46-52-28-34(44(64)56-46)27-35-29-53-47(57-45(35)65)59(2)39-21-25-61(26-22-39)49-55-41-8-4-6-10-43(41)63(49)31-33-13-17-37(51)18-14-33/h3-18,28-29,38-39H,19-27,30-31H2,1-2H3,(H,52,56,64)(H,53,57,65)
InChIKey
BPLFKBDBSQCORI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one
CAS: 935860-13-2
CID: 175674931
Formula: C49H50F2N12O2
MW: 877.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight877.0
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass876.41477521
Monoisotopic Mass876.41477521
Topological Polar Surface Area132 Ų
Heavy Atom Count65
Formal Charge0
Complexity1690
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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