C226-4540 Screening compound: methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1H-1,2,4-triazole-3-carboxylate

C226-4540 Screening compound: methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1H-1,2,4-triazole-3-carboxylate
C226-4540 Screening compound: methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1H-1,2,4-triazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-4540
methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1H-1,2,4-triazole-3-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

C226-4540

Molecular Formula

C16H13F3N6O3 (C16 H13 F3 N6 O3)

Compound Name

methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1H-1,2,4-triazole-3-carboxylate

IUPAC name

methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1H-124-triazole-3-carboxylate

SMILES

COC(c(nc1N)nn1-c1nc(-c2cc(OC)ccc2)cc(C(F)(F)F)n1)=O

InChI

InChI=1S/C16H13F3N6O3/c1-27-9-5-3-4-8(6-9)10-7-11(16(17,18)19)22-15(21-10)25-14(20)23-12(24-25)13(26)28-2/h3-7H,1-2H3,(H2,20,23,24)

InChI Key

KOIPFJKWUJHQAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09783337

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.31

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.109

Distribution Coefficient, logD

3.109

Water Solubility, LogSw

-3.31

Polar Surface Area

90.867

Acid Dissociation Constant (pKa)

19.73

Base Dissociation Constant (pKb)

3.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

C226-4540 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C226-4540 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-4540?
Check Price and Availability of C226-4540, 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 C226-4540 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-4540
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-4540
  • 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 C226-4540 available by request