N-Benzyl-4-Chloro-6-(4-Methyl-1-Piperazinyl)-5-(Methylsulfanyl)-2-Pyrimidinamine

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Properties Simple | Detailed

Formula C17H22ClN5S
IUPAC Name n-benzyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-pyrimidin-2-amine
Molecular Mass 363.908 g·mol−1
Heat of Formation 265.5 ± 16.7 kJ·mol−1
Dipole Moment 4.09 ± 1.08 D
Volume 431.23 Å 3
Surface Area 375.07 Å 2
HOMO Energy -8.07 ± 0.55 eV
LUMO Energy -0.40 ± eV
Point Group Symmetry C1
Synonyms
  • 2-benzylamino-4-n-methylpiperazino-5-methylthio-6-chloropyrimidine
  • 2-pyrimidinamine, 4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-n-(phenylmethyl)-
  • 4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-n-(phenylmethyl)-2-pyrimidinamine
  • 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-n-(phenylmethyl)pyrimidin-2-amine
  • benzyl-[4-chloro-6-(4-methylpiperazin-1-yl)-5-(methylthio)pyrimidin-2-yl]amine
  • uk 177
CAS Number(s)
  • 59717-63-4
InChIKey YTXNVGNLURBWAL-UHFFFAOYSA-N
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Elements H S N C Cl