V004-0748 Screening compound: 3-({[4-(4-chlorophenoxy)-6-(propan-2-yl)pyrimidin-2-yl]sulfanyl}methyl)benzonitrile

V004-0748 Screening compound: 3-({[4-(4-chlorophenoxy)-6-(propan-2-yl)pyrimidin-2-yl]sulfanyl}methyl)benzonitrile
V004-0748 Screening compound: 3-({[4-(4-chlorophenoxy)-6-(propan-2-yl)pyrimidin-2-yl]sulfanyl}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-0748
3-({[4-(4-chlorophenoxy)-6-(propan-2-yl)pyrimidin-2-yl]sulfanyl}methyl)benzonitrile

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

V004-0748

Molecular Formula

C21H18ClN3OS (C21 H18 ClN3 OS)

Compound Name

3-({[4-(4-chlorophenoxy)-6-(propan-2-yl)pyrimidin-2-yl]sulfanyl}methyl)benzonitrile

IUPAC name

3-({[4-(4-chlorophenoxy)-6-(propan-2-yl)pyrimidin-2-yl]sulfanyl}methyl)benzonitrile

SMILES

CC(C)c1cc(Oc(cc2)ccc2Cl)nc(SCc2cc(C#N)ccc2)n1

InChI

InChI=1S/C21H18ClN3OS/c1-14(2)19-11-20(26-18-8-6-17(22)7-9-18)25-21(24-19)27-13-16-5-3-4-15(10-16)12-23/h3-11,14H,13H2,1-2H3

InChI Key

FMQUMDAXBICZJT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19889170

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

395.91

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.046

Distribution Coefficient, logD

6.046

Water Solubility, LogSw

-6.37

Polar Surface Area

40.965

Acid Dissociation Constant (pKa)

22.01

Base Dissociation Constant (pKb)

1.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

V004-0748 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with V004-0748 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-0748?
Check Price and Availability of V004-0748, 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 V004-0748 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-0748
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-0748
  • 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 V004-0748 available by request