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86181-44-4 | 2-[4-(5-bromo-3-methyl-pyridin-2-yl)butylamino]-5-[(2-methyl-1-oxido-pyridin-5-yl)methyl]-3H-pyrimidin-4-one
CAS No: 86181-44-4 Catalog No: AG004TIZ MDL No:
Product Description
Catalog Number:
AG004TIZ
Chemical Name:
2-[4-(5-bromo-3-methyl-pyridin-2-yl)butylamino]-5-[(2-methyl-1-oxido-pyridin-5-yl)methyl]-3H-pyrimidin-4-one
CAS Number:
86181-44-4
Molecular Formula:
C21H24BrN5O2
Molecular Weight:
458.3516
IUPAC Name:
2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrimidin-6-one
InChI:
InChI=1S/C21H24BrN5O2/c1-14-9-18(22)12-24-19(14)5-3-4-8-23-21-25-11-17(20(28)26-21)10-16-7-6-15(2)27(29)13-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,25,26,28)
InChI Key:
HKHPPFCQFIMPCZ-UHFFFAOYSA-N
SMILES:
Brc1cnc(c(c1)C)CCCCNc1ncc(c(=O)[nH]1)Cc1ccc([n+](c1)[O-])C
Properties
Complexity:
626
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
457.111g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
458.36g/mol
Monoisotopic Mass:
457.111g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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