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alumane,barium structure
alumane,barium structure

alumane,barium

Iupac Name:(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CAS No.:837422-57-8
Molecular Weight:568.678
1. Names and Identifiers
1.1 Name
alumane,barium
1.2 Synonyms

Aluminum,compd. with barium (5:3)

1.3 CAS No.
837422-57-8
1.4 CID
11844351
1.5 Molecular Formula
C13H16N4O (isomer)
1.6 Inchi
InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)
1.7 InChkey
NBTNHSGBRGTFJS-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
1.9 Isomers Smiles
CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
2. Safety and Handling
2.1 Transport
UN 2811 6.1 / PGIII
3. Computational chemical data
  • Molecular Weight:568.678g/mol
  • Molecular Formula:C13H16N4O
  • Compound Is Canonicalized:True
  • Exact Mass:568.28
  • Monoisotopic Mass:568.28
  • Complexity:826
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:92.3A^2
  • Heavy Atom Count:42
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcfB/uAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAAB1AAAHgAQAAAADAzBmgY//pfIFACo AjZnfACCiCkxIqAJ2CA/bJiOb+LE+dudNiht1RfY6Cew4GwOAECCCAAIEAAAgQQQABAgAAAAAAAA AA==
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