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Z1091541512 structure
Z1091541512 structure

Z1091541512

Iupac Name:1-[1-[(2-aminopyridin-4-yl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea
CAS No.:900573-88-8
Molecular Weight:466.3
1. Names and Identifiers
1.1 Name
Z1091541512
1.2 Synonyms

MCULE-6392070716 MOLPORT-020-152-275 n-[2-methyl-4-(1-phenylethoxy)phenyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide n-[2-methyl-4-(1-phenylethoxy)phenyl]-6-oxo-1h-pyridazine-3-carboxamide

1.3 CAS No.
900573-88-8
1.4 CID
11691242
1.5 Molecular Formula
C20H23N3O4 (isomer)
1.6 Inchi
InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
1.7 InChkey
ZXBFYBLSJMEBEP-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N
1.9 Isomers Smiles
COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N
2. Computational chemical data
  • Molecular Weight:466.3g/mol
  • Molecular Formula:C20H23N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.4
  • Exact Mass:465.08004
  • Monoisotopic Mass:465.08004
  • Complexity:582
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:94.2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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