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86181-45-5 | SKF 94224
CAS No: 86181-45-5 Catalog No: AG004OKZ MDL No:
Product Description
Catalog Number:
AG004OKZ
Chemical Name:
SKF 94224
CAS Number:
86181-45-5
Molecular Formula:
C21H24BrN5O2
Molecular Weight:
458.3516
IUPAC Name:
2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[[6-(hydroxymethyl)pyridin-3-yl]methyl]-1H-pyrimidin-6-one
InChI:
InChI=1S/C21H24BrN5O2/c1-14-8-17(22)12-25-19(14)4-2-3-7-23-21-26-11-16(20(29)27-21)9-15-5-6-18(13-28)24-10-15/h5-6,8,10-12,28H,2-4,7,9,13H2,1H3,(H2,23,26,27,29)
InChI Key:
SXSHYAOWPZTASF-UHFFFAOYSA-N
SMILES:
OCc1ccc(cn1)Cc1c[nH]c(nc1=O)NCCCCc1ncc(cc1C)Br
Properties
Complexity:
612
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:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
458.36g/mol
Monoisotopic Mass:
457.111g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
99.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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