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Substance Name: Benzoic acid, 4-(2,4-diamino-5-pyrimidinylmethyl)-2,6-dimethoxy-, ethyl ester
RN: 55687-48-4
InChIKey: VTYSSUAOJXDZSK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H20-N4-O4

Molecular Weight

  • 332.358
 
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Names and Synonyms

Synonyms

  • 4-(2,4-Diamino-5-pyrimidinylmethyl)-2,6-dimethoxybenzoic acid ethyl ester
  • 5-25-17-00185 (Beilstein Handbook Reference)
  • BRN 0841492

Systematic Name

  • Benzoic acid, 4-(2,4-diamino-5-pyrimidinylmethyl)-2,6-dimethoxy-, ethyl ester

Registry Numbers

CAS Registry Number

  • 55687-48-4

System Generated Number

  • 0055687484

Structure Descriptors

InChI

1S/C16H20N4O4/c1-4-24-15(21)13-11(22-2)6-9(7-12(13)23-3)5-10-8-19-16(18)20-14(10)17/h6-8H,4-5H2,1-3H3,(H4,17,18,19,20)

InChIKey

VTYSSUAOJXDZSK-UHFFFAOYSA-N

Smiles

c1(c(cc(Cc2c(nc(N)nc2)N)cc1OC)OC)C(OCC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 2500mg/kg (2500mg/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) 1.25 (none)   EXP
Water Solubility 677 mg/L 25 EST
Vapor Pressure 7.20E-10 mm Hg 25 EST
Henry's Law Constant 3.45E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.96E-10 cm3/molecule-sec 25 EST

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