6466-1119 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(propan-2-yl)propanamide

6466-1119 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(propan-2-yl)propanamide
6466-1119 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(propan-2-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6466-1119
3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(propan-2-yl)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

6466-1119

Molecular Formula

C18H18F3N3O3S (C18 H18 F3 N3 O3 S)

Compound Name

3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(propan-2-yl)propanamide

IUPAC name

3-{[4-(2H-13-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(propan-2-yl)propanamide

SMILES

CC(C)NC(CCSc1nc(-c(cc2)cc3c2OCO3)cc(C(F)(F)F)n1)=O

InChI

InChI=1S/C18H18F3N3O3S/c1-10(2)22-16(25)5-6-28-17-23-12(8-15(24-17)18(19,20)21)11-3-4-13-14(7-11)27-9-26-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,22,25)

InChI Key

PDXQQSSDFMMDEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03044242

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.116

Distribution Coefficient, logD

4.116

Water Solubility, LogSw

-4.29

Polar Surface Area

57.821

Acid Dissociation Constant (pKa)

15.27

Base Dissociation Constant (pKb)

2.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

6466-1119 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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 6466-1119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6466-1119?
Check Price and Availability of 6466-1119, 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 6466-1119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6466-1119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6466-1119
  • 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 6466-1119 available by request