6466-1120 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-butylpropanamide

6466-1120 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-butylpropanamide
6466-1120 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-butylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6466-1120
3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-butylpropanamide

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

6466-1120

Molecular Formula

C19H20F3N3O3S (C19 H20 F3 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C19H20F3N3O3S/c1-2-3-7-23-17(26)6-8-29-18-24-13(10-16(25-18)19(20,21)22)12-4-5-14-15(9-12)28-11-27-14/h4-5,9-10H,2-3,6-8,11H2,1H3,(H,23,26)

InChI Key

SCYGXTMZRQQOJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03044243

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.562

Distribution Coefficient, logD

4.562

Water Solubility, LogSw

-4.37

Polar Surface Area

58.689

Acid Dissociation Constant (pKa)

14.79

Base Dissociation Constant (pKb)

2.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.10

6466-1120 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Selective Target Activity Profiling Library (14702 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 6466-1120 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6466-1120?
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What is the minimum amount of 6466-1120 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6466-1120
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6466-1120
  • 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 6466-1120 available by request