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Substance Name: Benzoic acid, 4-((2,4-diamino-5-pyrimidinyl)methyl)-2,6-dimethoxy-, methyl ester
RN: 55687-40-6
InChIKey: FAJSZEYRHIXUPR-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C15-H18-N4-O4

Molecular Weight

  • 318.331
 
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Names and Synonyms

Synonyms

  • 5-25-17-00184 (Beilstein Handbook Reference)
  • BRN 0840115
  • Methyl 4-((2,4-diamino-5-pyrimidinyl)methyl)-2,6-dimethoxybenzoate
  • Methyl alpha-(2,4-diamino-5-pyrimidinyl)-2,6-dimethoxy-p-toluate

Systematic Name

  • Benzoic acid, 4-((2,4-diamino-5-pyrimidinyl)methyl)-2,6-dimethoxy-, methyl ester

Registry Numbers

CAS Registry Number

  • 55687-40-6

System Generated Number

  • 0055687406

Structure Descriptors

InChI

1S/C15H18N4O4/c1-21-10-5-8(4-9-7-18-15(17)19-13(9)16)6-11(22-2)12(10)14(20)23-3/h5-7H,4H2,1-3H3,(H4,16,17,18,19)

InChIKey

FAJSZEYRHIXUPR-UHFFFAOYSA-N

Smiles

n1c(N)nc(N)c(Cc2cc(OC)c(C(=O)OC)c(OC)c2)c1

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) 0.95 (none)   EXP
Water Solubility 1480 mg/L 25 EST
Vapor Pressure 1.63E-09 mm Hg 25 EST
Henry's Law Constant 2.60E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.94E-10 cm3/molecule-sec 25 EST

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