Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Benzoic acid, 4-((2,4-diamino-5-pyrimidinyl)methyl)-2,6-dimethoxy-, 1-methylethyl ester
RN: 55687-46-2
InChIKey: FLEXBPIGXXHGPR-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H22-N4-O4

Molecular Weight

  • 346.385
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonyms

  • 1-Methylethyl 4-((2,4-diamino-5-pyrimidinyl)methyl)-2,6-dimethoxybenzoate
  • 5-25-17-00185 (Beilstein Handbook Reference)
  • BRN 0845443

Systematic Name

  • Benzoic acid, 4-((2,4-diamino-5-pyrimidinyl)methyl)-2,6-dimethoxy-, 1-methylethyl ester

Registry Numbers

CAS Registry Number

  • 55687-46-2

System Generated Number

  • 0055687462

Structure Descriptors

InChI

1S/C17H22N4O4/c1-9(2)25-16(22)14-12(23-3)6-10(7-13(14)24-4)5-11-8-20-17(19)21-15(11)18/h6-9H,5H2,1-4H3,(H4,18,19,20,21)

InChIKey

FLEXBPIGXXHGPR-UHFFFAOYSA-N

Smiles

n1c(N)nc(N)c(Cc2cc(OC)c(C(=O)OC(C)C)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) 1.72 (none)   EXP
Water Solubility 221 mg/L 25 EST
Vapor Pressure 5.19E-10 mm Hg 25 EST
Henry's Law Constant 4.58E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.06E-10 cm3/molecule-sec 25 EST

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