4-({5-Bromo-2-[(4-Cyanophenyl)Amino]-6-(Hydroxymethyl)-4-Pyrimidinyl}Oxy)-3,5-Dimethylbenzonitrile

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Formula C21H16BrN5O2
IUPAC Name 4-[5-bromo-2-(4-cyanoanilino)-6-(hydroxymethyl)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
Molecular Mass 450.288 g·mol−1
Heat of Formation 239.4 ± 16.7 kJ·mol−1
Dipole Moment 2.71 ± 1.08 D
Volume 468.47 Å 3
Surface Area 410.28 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy 1.58 ± eV
Point Group Symmetry C1
Synonyms
  • (6-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-{[4-(aminomethyl)phenyl]amino}-5-bromopyrimidin-4-yl)methanol
  • 4-[5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
  • 4-[5-bromo-2-[(4-cyanophenyl)amino]-6-methylol-pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
  • 4-[[5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile
  • benzonitrile, 4-[[5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)-4-pyrimidinyl]oxy]-3,5-dimethyl-
InChIKey LSIZSSASMKSUIU-UHFFFAOYSA-N
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Elements H C Br O N