D468-0966 Screening compound: 4-{[(4-chlorophenyl)methyl]sulfanyl}-1-phenyl-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one

D468-0966 Screening compound: 4-{[(4-chlorophenyl)methyl]sulfanyl}-1-phenyl-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one
D468-0966 Screening compound: 4-{[(4-chlorophenyl)methyl]sulfanyl}-1-phenyl-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D468-0966
4-{[(4-chlorophenyl)methyl]sulfanyl}-1-phenyl-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-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

D468-0966

Molecular Formula

C20H17ClN2OS (C20 H17 ClN2 OS)

Compound Name

4-{[(4-chlorophenyl)methyl]sulfanyl}-1-phenyl-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one

IUPAC name

4-{[(4-chlorophenyl)methyl]sulfanyl}-1-phenyl-1H2H5H6H7H-cyclopenta[d]pyrimidin-2-one

SMILES

O=C(N(C1=C2CCC1)c1ccccc1)N=C2SCc(cc1)ccc1Cl

InChI

InChI=1S/C20H17ClN2OS/c21-15-11-9-14(10-12-15)13-25-19-17-7-4-8-18(17)23(20(24)22-19)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13H2

InChI Key

SOIUKYWIVVUAFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12919306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.89

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.142

Distribution Coefficient, logD

4.142

Water Solubility, LogSw

-4.59

Polar Surface Area

23.874

Acid Dissociation Constant (pKa)

21.45

Base Dissociation Constant (pKb)

3.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

D468-0966 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D468-0966 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D468-0966?
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What is the minimum amount of D468-0966 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D468-0966
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D468-0966
  • 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 D468-0966 available by request