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Home> Hot Product Listed S   > smr000019635
676464-98-5 structure

smr000019635

Iupac Name:tert-butyl N-[3-(ethylamino)pyridin-4-yl]carbamate
CAS No.:676464-98-5
Molecular Weight:237.303
Molecular Formula:C31H27N3O3 (isomer)
Names and Identifiers
Synonyms

2-(4-methylphenyl)-2-(trifluoromethyl)-2,3,6,7-tetrahydro-4h-imidazo[2,1-b][1,3,5]thiadiazin-4-one 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3h-imidazo[2,1-b][1,3,5]thiadiazin-4-one 2-(p-tolyl)-2-(trifluoromethyl)-6,7-dihydro-2h-imidazo[2,1-b][1,3,5]thiadiazin-4(3h)-one AC1MMSDU AKOS024605174 CCG-22341 CHEMBL1492254 EU-0014072 F1315-0102 HMS1653E01 HMS2394N14 MCULE-8045699409 MLS000085089 MOLPORT-003-062-770 sr-01000111491 SR-01000111491-1

Inchi
InChI=1S/C12H19N3O2/c1-5-14-10-8-13-7-6-9(10)15-11(16)17-12(2,3)4/h6-8,14H,5H2,1-4H3,(H,13,15,16)
InChkey
PEUZXJBTFMHGJJ-UHFFFAOYSA-N
Canonical Smiles
CCNC1=C(C=CN=C1)NC(=O)OC(C)(C)C
Computational chemical data
  • Molecular Weight:237.303g/mol
  • Molecular Formula:C31H27N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:237.148
  • Monoisotopic Mass:237.148
  • Complexity:251
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.2A^2
  • Heavy Atom Count:17
  • 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: AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAADEzBkgQ+yJLIFACo ADRnXACCgCAxEiAI2KA4dJkIYGLA0NGcJAhglADIyAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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