1,1'-{5-[(E)-(2-Amino-1,6-Dimethyl-4(1H)-Pyrimidinylidene)Amino]-1,3-Phenylene}Diethanone

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Properties Simple | Detailed

Formula C16H18N4O2
IUPAC Name 1-[3-acetyl-5-[(e)-(2-amino-1,6-dimethyl-pyrimidin-1-ium-3-id-4-ylidene)amino]phenyl]ethanone
Molecular Mass 298.340 g·mol−1
Heat of Formation -57.5 ± 16.7 kJ·mol−1
Dipole Moment 12.47 ± 1.08 D
Volume 362.04 Å 3
Surface Area 332.7 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy 2.44 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[3-[(2-amino-1,6-dimethyl-pyrimidin-4-ylidene)amino]-5-ethanoyl-phenyl]ethanone
  • 1-[3-acetyl-5-[(2-amino-1,6-dimethyl-4-pyrimidinylidene)amino]phenyl]ethanone
  • 1-[3-acetyl-5-[(2-amino-1,6-dimethyl-pyrimidin-4-ylidene)amino]phenyl]ethanone
  • 164301-27-3 (monohydroiodide)
  • 180740-99-2 (monohydrochloride)
  • 2-amino-4-(3,5-diacetylphenyl)amino-1,6-dimethylpyrimidinium iodide
  • cni-h 0294
  • ethanone, 1,1'-[5-[(2-amino-1,6-dimethyl-4(1h)-pyrimidinylidene)amino]-1,3-phenylene]bis-
  • h 0294
  • h-0294
  • h0294
  • iti-h0294
InChIKey ZXIPHGZDAXPXBX-UHFFFAOYSA-N
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