3996-0125 Screening compound: 2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-1-(4-fluorophenyl)-1-ethanone

3996-0125 Screening compound: 2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-1-(4-fluorophenyl)-1-ethanone
3996-0125 Screening compound: 2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-1-(4-fluorophenyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 3996-0125
2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-1-(4-fluorophenyl)-1-ethanone

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

3996-0125

Molecular Formula

C14H13FN2OS (C14 H13 FN2 OS)

Compound Name

2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-1-(4-fluorophenyl)-1-ethanone

IUPAC name

2-[(46-dimethylpyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethan-1-one

SMILES

Cc1nc(SCC(c(cc2)ccc2F)=O)nc(C)c1

InChI

InChI=1S/C14H13FN2OS/c1-9-7-10(2)17-14(16-9)19-8-13(18)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3

InChI Key

FTRCVKOOUYNYRA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02148998

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

276.33

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.747

Distribution Coefficient, logD

2.747

Water Solubility, LogSw

-3.05

Polar Surface Area

30.120

Acid Dissociation Constant (pKa)

14.51

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.43

3996-0125 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Agro:
  • Agro
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 3996-0125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3996-0125?
Check Price and Availability of 3996-0125, 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 3996-0125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3996-0125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3996-0125
  • 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 3996-0125 available by request