N~4~-{5-[2-(3,4-Dimethoxyphenyl)Ethyl]-1H-Pyrazol-3-Yl}-N~2~-[(3-Methyl-1,2-Oxazol-5-Yl)Methyl]-2,4-Pyrimidinediamine

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Properties Simple | Detailed

Formula C22H25N7O3
IUPAC Name n4-[5-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-2-ium-1-id-3-yl]-n2-[(3-methylisoxazol-1-ium-2-id-5-yl)methyl]pyrimidine-2,4-diamine
Molecular Mass 435.479 g·mol−1
Heat of Formation 182.9 ± 16.7 kJ·mol−1
Dipole Moment 3.04 ± 1.08 D
Volume 515.99 Å 3
Surface Area 475.43 Å 2
HOMO Energy -8.26 ± 0.55 eV
LUMO Energy 2.61 ± eV
Point Group Symmetry C1
Synonyms
  • [5-[2-(3,4-dimethoxyphenyl)ethyl]-1h-pyrazol-3-yl]-[2-[(3-methylisoxazol-5-yl)methylamino]pyrimidin-4-yl]amine
  • n'-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1h-pyrazol-3-yl]-n-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
  • n'-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1h-pyrazol-3-yl]-n-[(3-methyl-5-isoxazolyl)methyl]pyrimidine-2,4-diamine
  • n'-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1h-pyrazol-3-yl]-n-[(3-methylisoxazol-5-yl)methyl]pyrimidine-2,4-diamine
InChIKey YLSKPWFLSHNDEO-UHFFFAOYSA-N
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