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Substance Name: 2,4-Pyrimidinediamine, 5-((3,5-dimethoxy-4-(1-methylethyl)phenyl)methyl)-
RN: 74731-66-1
InChIKey: DCGBGORSWRCSGN-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H22-N4-O2

Molecular Weight

  • 302.3758
 
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Names and Synonyms

Synonyms

  • 5-((3,5-Dimethoxy-4-(1-methylethyl)phenyl)methyl)-2,4-pyrimidinediamine
  • BRN 6070014

Systematic Name

  • 2,4-Pyrimidinediamine, 5-((3,5-dimethoxy-4-(1-methylethyl)phenyl)methyl)-

Registry Numbers

CAS Registry Number

  • 74731-66-1

System Generated Number

  • 0074731661

Structure Descriptors

InChI

1S/C16H22N4O2/c1-9(2)14-12(21-3)6-10(7-13(14)22-4)5-11-8-19-16(18)20-15(11)17/h6-9H,5H2,1-4H3,(H4,17,18,19,20)

InChIKey

DCGBGORSWRCSGN-UHFFFAOYSA-N

Smiles

CC(C)c1c(cc(cc1OC)Cc2cnc(nc2N)N)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 5gm/kg (5000mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 15, Pg. 17, 1980.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.37 (none)   EXP
Water Solubility 15.8 mg/L 25 EST
Vapor Pressure 7.39E-09 mm Hg 25 EST
Henry's Law Constant 7.84E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.05E-10 cm3/molecule-sec 25 EST

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