6809-0042 Screening compound: ethyl 4-amino-2-[({4-amino-6-[(2-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate

6809-0042 Screening compound: ethyl 4-amino-2-[({4-amino-6-[(2-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate
6809-0042 Screening compound: ethyl 4-amino-2-[({4-amino-6-[(2-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6809-0042
ethyl 4-amino-2-[({4-amino-6-[(2-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

6809-0042

Molecular Formula

C18H20N8O3S (C18 H20 N8 O3 S)

Compound Name

ethyl 4-amino-2-[({4-amino-6-[(2-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate

IUPAC name

ethyl 4-amino-2-[({4-amino-6-[(2-methoxyphenyl)amino]-135-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate

SMILES

CCOC(c(cn1)c(N)nc1SCc1nc(Nc(cccc2)c2OC)nc(N)n1)=O

InChI

InChI=1S/C18H20N8O3S/c1-3-29-15(27)10-8-21-18(25-14(10)19)30-9-13-23-16(20)26-17(24-13)22-11-6-4-5-7-12(11)28-2/h4-8H,3,9H2,1-2H3,(H2,19,21,25)(H3,20,22,23,24,26)

InChI Key

VRRLBARFNXKYTJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04193099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.47

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.863

Distribution Coefficient, logD

2.860

Water Solubility, LogSw

-3.43

Polar Surface Area

127.534

Acid Dissociation Constant (pKa)

15.13

Base Dissociation Constant (pKb)

5.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

6809-0042 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Antibacterial Compounds Library (13827 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 6809-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6809-0042?
Check Price and Availability of 6809-0042, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6809-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6809-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6809-0042
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 6809-0042 available by request