D068-0013 Screening compound: 2-{[7,7-dimethyl-2-(4-methylphenyl)-5H,7H,8H-pyrano[4,3-d]pyrimidin-4-yl]sulfanyl}-N,N-diethylacetamide

D068-0013 Screening compound: 2-{[7,7-dimethyl-2-(4-methylphenyl)-5H,7H,8H-pyrano[4,3-d]pyrimidin-4-yl]sulfanyl}-N,N-diethylacetamide
D068-0013 Screening compound: 2-{[7,7-dimethyl-2-(4-methylphenyl)-5H,7H,8H-pyrano[4,3-d]pyrimidin-4-yl]sulfanyl}-N,N-diethylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0013
2-{[7,7-dimethyl-2-(4-methylphenyl)-5H,7H,8H-pyrano[4,3-d]pyrimidin-4-yl]sulfanyl}-N,N-diethylacetamide

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

D068-0013

Molecular Formula

C22H29N3O2S (C22 H29 N3 O2 S)

Compound Name

2-{[7,7-dimethyl-2-(4-methylphenyl)-5H,7H,8H-pyrano[4,3-d]pyrimidin-4-yl]sulfanyl}-N,N-diethylacetamide

IUPAC name

2-{[77-dimethyl-2-(4-methylphenyl)-5H7H8H-pyrano[43-d]pyrimidin-4-yl]sulfanyl}-NN-diethylacetamide

SMILES

CCN(CC)C(CSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2)=O

InChI

InChI=1S/C22H29N3O2S/c1-6-25(7-2)19(26)14-28-21-17-13-27-22(4,5)12-18(17)23-20(24-21)16-10-8-15(3)9-11-16/h8-11H,6-7,12-14H2,1-5H3

InChI Key

KZRGYFKZZHVCIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04022348

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.204

Distribution Coefficient, logD

5.202

Water Solubility, LogSw

-5.08

Polar Surface Area

43.193

Acid Dissociation Constant (pKa)

20.07

Base Dissociation Constant (pKb)

5.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

D068-0013 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 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
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with D068-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0013?
Check Price and Availability of D068-0013, 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 D068-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0013
  • 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 D068-0013 available by request