D054-0233 Screening compound: N-benzyl-5-chloro-N-(4-methoxyphenyl)-2-(methylsulfanyl)pyrimidine-4-carboxamide

D054-0233 Screening compound: N-benzyl-5-chloro-N-(4-methoxyphenyl)-2-(methylsulfanyl)pyrimidine-4-carboxamide
D054-0233 Screening compound: N-benzyl-5-chloro-N-(4-methoxyphenyl)-2-(methylsulfanyl)pyrimidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D054-0233
N-benzyl-5-chloro-N-(4-methoxyphenyl)-2-(methylsulfanyl)pyrimidine-4-carboxamide

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

D054-0233

Molecular Formula

C20H18ClN3O2S (C20 H18 ClN3 O2 S)

Compound Name

N-benzyl-5-chloro-N-(4-methoxyphenyl)-2-(methylsulfanyl)pyrimidine-4-carboxamide

IUPAC name

N-benzyl-5-chloro-N-(4-methoxyphenyl)-2-(methylsulfanyl)pyrimidine-4-carboxamide

SMILES

COc(cc1)ccc1N(Cc1ccccc1)C(c(nc(nc1)SC)c1Cl)=O

InChI

InChI=1S/C20H18ClN3O2S/c1-26-16-10-8-15(9-11-16)24(13-14-6-4-3-5-7-14)19(25)18-17(21)12-22-20(23-18)27-2/h3-12H,13H2,1-2H3

InChI Key

CGZPKMNJGFKMNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06632071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.9

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

4.956

Distribution Coefficient, logD

4.956

Water Solubility, LogSw

-5.03

Polar Surface Area

41.719

Acid Dissociation Constant (pKa)

25.50

Base Dissociation Constant (pKb)

-3.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

D054-0233 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 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

References: we are preparing a list of scientific research reports with D054-0233 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D054-0233?
Check Price and Availability of D054-0233, 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 D054-0233 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D054-0233
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D054-0233
  • 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 D054-0233 available by request