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Substance Name: Lupitidine [INN]
RN: 83903-06-4
UNII: WF028DWK9N
InChIKey: IKEHSFKMCULMKJ-UHFFFAOYSA-N

Molecular Formula

  • C21-H27-N5-O2-S

Molecular Weight

  • 413.5433
 
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Names and Synonyms

Results Name

  • Lupitidine [INN]

Name of Substance

  • Lupitidine
  • Lupitidine [INN]

Synonyms

  • 2-((2-(((5-((Dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)amino)-5-((6-methyl-3-pyridinyl)methyl)-4(1H)-pyrimidinone
  • Lupitidine
  • Lupitidinum
  • Lupitidinum [Latin]
  • UNII-WF028DWK9N

Systematic Name

  • 4(1H)-Pyrimidinone, 2-((2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)amino)-5-((6-methyl-3-pyridinyl)methyl)-

Registry Numbers

CAS Registry Number

  • 83903-06-4

FDA UNII

  • WF028DWK9N

System Generated Number

  • 0083903064

Structure Descriptors

InChI

1S/C21H27N5O2S/c1-15-4-5-16(11-23-15)10-17-12-24-21(25-20(17)27)22-8-9-29-14-19-7-6-18(28-19)13-26(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H2,22,24,25,27)

InChIKey

IKEHSFKMCULMKJ-UHFFFAOYSA-N

Smiles

CN(C)Cc1oc(CSCCNC2=NC(=O)C(=CN2)Cc3ccc(C)nc3)cc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.06 (none)   EXP
Water Solubility 876 mg/L 25 EST
Vapor Pressure 9.71E-15 mm Hg 25 EST
Henry's Law Constant 1.53E-23 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.75E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.