5742-1116 Screening compound: N-(4-fluorophenyl)-2-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide

5742-1116 Screening compound: N-(4-fluorophenyl)-2-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
5742-1116 Screening compound: N-(4-fluorophenyl)-2-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5742-1116
N-(4-fluorophenyl)-2-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide

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

5742-1116

Molecular Formula

C13H9F4N3O2S (C13 H9 F4 N3 O2 S)

Compound Name

N-(4-fluorophenyl)-2-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide

IUPAC name

N-(4-fluorophenyl)-2-{[6-oxo-4-(trifluoromethyl)-16-dihydropyrimidin-2-yl]sulfanyl}acetamide

SMILES

O=C(CSC(N1)=NC(C(F)(F)F)=CC1=O)Nc(cc1)ccc1F

InChI

InChI=1S/C13H9F4N3O2S/c14-7-1-3-8(4-2-7)18-11(22)6-23-12-19-9(13(15,16)17)5-10(21)20-12/h1-5H,6H2,(H,18,22)(H,19,20,21)

InChI Key

AXOVRMMISQOEHZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03612999

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.040

Distribution Coefficient, logD

-1.178

Water Solubility, LogSw

-2.65

Polar Surface Area

57.950

Acid Dissociation Constant (pKa)

4.18

Base Dissociation Constant (pKb)

-0.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

5742-1116 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5742-1116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-1116?
Check Price and Availability of 5742-1116, 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 5742-1116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-1116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-1116
  • 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 5742-1116 available by request