4646-0405 Screening compound: 1-(3-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-ethoxyphenyl)ethan-1-one

4646-0405 Screening compound: 1-(3-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-ethoxyphenyl)ethan-1-one
4646-0405 Screening compound: 1-(3-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-ethoxyphenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4646-0405
1-(3-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-ethoxyphenyl)ethan-1-one

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

4646-0405

Molecular Formula

C17H20N2O2S (C17 H20 N2 O2 S)

Compound Name

1-(3-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-ethoxyphenyl)ethan-1-one

IUPAC name

1-(3-{[(46-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-ethoxyphenyl)ethan-1-one

SMILES

CCOc(cc1)c(CSc2nc(C)cc(C)n2)cc1C(C)=O

InChI

InChI=1S/C17H20N2O2S/c1-5-21-16-7-6-14(13(4)20)9-15(16)10-22-17-18-11(2)8-12(3)19-17/h6-9H,5,10H2,1-4H3

InChI Key

PYKCGOPCOMKYQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00409137

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

316.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.261

Distribution Coefficient, logD

3.261

Water Solubility, LogSw

-3.15

Polar Surface Area

37.910

Acid Dissociation Constant (pKa)

21.69

Base Dissociation Constant (pKb)

2.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

4646-0405 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS MPO Library (28609 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
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 4646-0405 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4646-0405?
Check Price and Availability of 4646-0405, 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 4646-0405 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4646-0405
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4646-0405
  • 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 4646-0405 available by request