Diethyl N-(4-{[(2,4-Diamino-6-Quinazolinyl)Methyl]Amino}Benzoyl)-L-Aspartate

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Properties Simple | Detailed

Formula C22H22N6O5
IUPAC Name 4-[[4-[(1-cyanodiazirin-3-yl)amino]phenyl]methylamino]-n-(3-hydroxyprop-2-ynyl)benzamide; formaldehyde
Molecular Mass 450.447 g·mol−1
Heat of Formation 2610.4 ± 16.7 kJ·mol−1
Dipole Moment 10.81 ± 1.08 D
Volume 488.47 Å 3
Surface Area 434.71 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy -3.52 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]succinic acid diethyl ester
  • (2s)-2-[[[4-[(2,4-diamino-6-quinazolinyl)methylamino]phenyl]-oxomethyl]amino]butanedioic acid diethyl ester
  • diethyl (2s)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate
  • diethyl (2s)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]phenyl]carbonylamino]butanedioate
  • l-aspartic acid, n-(4-(((2,4-diamino-6-quinazolinyl)methyl)amino)benzoyl)-, diethyl ester
  • n-(4-(((2,4-diamino-6-quinazolinyl)methyl)amino)benzoyl)aspartic acid diethyl ester
  • quinespar
CAS Number(s)
  • 18921-66-9
InChIKey MJEKRVFLXCYWPZ-IBGZPJMESA-N
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