D468-0684 Screening compound: 1-cyclohexyl-4-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one

D468-0684 Screening compound: 1-cyclohexyl-4-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one
D468-0684 Screening compound: 1-cyclohexyl-4-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D468-0684
1-cyclohexyl-4-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-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

D468-0684

Molecular Formula

C22H26N2O2S (C22 H26 N2 O2 S)

Compound Name

1-cyclohexyl-4-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one

IUPAC name

1-cyclohexyl-4-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1H2H5H6H7H-cyclopenta[d]pyrimidin-2-one

SMILES

Cc(cc1)ccc1C(CSC(C(CCC1)=C1N1C2CCCCC2)=NC1=O)=O

InChI

InChI=1S/C22H26N2O2S/c1-15-10-12-16(13-11-15)20(25)14-27-21-18-8-5-9-19(18)24(22(26)23-21)17-6-3-2-4-7-17/h10-13,17H,2-9,14H2,1H3

InChI Key

LCTQJBUGIOULFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12920656

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.407

Distribution Coefficient, logD

4.407

Water Solubility, LogSw

-4.24

Polar Surface Area

36.954

Acid Dissociation Constant (pKa)

23.61

Base Dissociation Constant (pKb)

1.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

D468-0684 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 D468-0684 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D468-0684?
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What is the minimum amount of D468-0684 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D468-0684
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D468-0684
  • 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 D468-0684 available by request