N-[3-(2,6-Dichloro-4-Methoxyphenyl)-2,5-Dimethylpyrazolo[1,5-A]Pyrimidin-7-Yl]-N'-(Tetrahydro-2H-Pyran-4-Yl)-1,2-Ethanediamine

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Properties Simple | Detailed

Formula C22H28Cl2N5O2+
IUPAC Name n'-[3-(2,6-dichloro-4-methoxy-phenyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-8-ium-7-yl]-n-tetrahydropyran-4-yl-ethane-1,2-diamine
Molecular Mass 465.396 g·mol−1
Heat of Formation -99.1 ± 16.7 kJ·mol−1
Dipole Moment 4.16 ± 1.08 D
Volume 531.41 Å 3
Surface Area 462.07 Å 2
HOMO Energy -8.31 ± 0.55 eV
LUMO Energy -0.26 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[3-(2,6-dichloro-4-methoxy-phenyl)-2,5-dimethyl-pyrazolo[5,1-b]pyrimidin-7-yl]amino]ethyl-tetrahydropyran-4-yl-amine
  • n'-[3-(2,6-dichloro-4-methoxy-phenyl)-2,5-dimethyl-pyrazolo[5,1-b]pyrimidin-7-yl]-n-tetrahydropyran-4-yl-ethane-1,2-diamine
  • n'-[3-(2,6-dichloro-4-methoxyphenyl)-2,5-dimethylpyrazolo[5,1-b]pyrimidin-7-yl]-n-(oxan-4-yl)ethane-1,2-diamine
InChIKey CVABPTLRAQIZJU-UHFFFAOYSA-N
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