7213-0243 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide

7213-0243 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
7213-0243 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7213-0243
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide

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

7213-0243

Molecular Formula

C22H22F3N3O4S (C22 H22 F3 N3 O4 S)

Compound Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide

SMILES

COc(ccc(CCNC(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)=O)c1)c1OC

InChI

InChI=1S/C22H22F3N3O4S/c1-30-17-6-5-14(12-18(17)31-2)7-9-26-20(29)8-11-33-21-27-15(16-4-3-10-32-16)13-19(28-21)22(23,24)25/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,26,29)

InChI Key

RWBYTKUBPQLZDW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03110726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.307

Distribution Coefficient, logD

3.307

Water Solubility, LogSw

-3.68

Polar Surface Area

65.141

Acid Dissociation Constant (pKa)

14.31

Base Dissociation Constant (pKb)

-0.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

7213-0243 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 7213-0243 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7213-0243?
Check Price and Availability of 7213-0243, 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 7213-0243 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7213-0243
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7213-0243
  • 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 7213-0243 available by request