Tcmdc-137498

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Properties Simple | Detailed

Formula C16H17N5O2
IUPAC Name 3-[(2,4-diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxy-phenol
Molecular Mass 311.338 g·mol−1
Heat of Formation -28.5 ± 16.7 kJ·mol−1
Dipole Moment 5.46 ± 1.08 D
Volume 358.51 Å 3
Surface Area 320.92 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(2,4-diamino-5-methyl-6-pyrido[5,6-e]pyrimidinyl)methyl]-4-methoxyphenol
  • 3-[(2,4-diamino-5-methyl-pyrido[5,6-e]pyrimidin-6-yl)methyl]-4-methoxy-phenol
  • 3-[(2,4-diamino-5-methylpyrido[5,6-e]pyrimidin-6-yl)methyl]-4-methoxyphenol
  • 5'-demethylpiritrexim
  • phenol, 3-((2,4-diamino-5-methylpyrido(2,3-d)pyrimidin-6-yl)methyl)-4-methoxy-
CAS Number(s)
  • 118252-38-3
InChIKey SYIGACSDZHBYAQ-UHFFFAOYSA-N
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