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Home > Nitro Compounds > 877458-91-8
877458-91-8 | 3-[3-(benzyloxy)pyridin-2-yl]-1-(4-nitrophenyl)urea
CAS No: 877458-91-8 Catalog No: AG00IX1G MDL No:MFCD00861330
Product Description
Catalog Number:
AG00IX1G
Chemical Name:
3-[3-(benzyloxy)pyridin-2-yl]-1-(4-nitrophenyl)urea
CAS Number:
877458-91-8
Molecular Formula:
C19H16N4O4
Molecular Weight:
364.3547
MDL Number:
MFCD00861330
IUPAC Name:
1-(4-nitrophenyl)-3-(3-phenylmethoxypyridin-2-yl)urea
InChI:
InChI=1S/C19H16N4O4/c24-19(21-15-8-10-16(11-9-15)23(25)26)22-18-17(7-4-12-20-18)27-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,20,21,22,24)
InChI Key:
LVGIASYHZSVGII-UHFFFAOYSA-N
SMILES:
O=C(Nc1ncccc1OCc1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
364.117g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
364.361g/mol
Monoisotopic Mass:
364.117g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Structure-based design, synthesis, and biological evaluation of novel inhibitors of human cyclophilin A. | Journal of medicinal chemistry 20060209 |
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