D054-0213 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(4-isopropylbenzyl)-2-(methylsulfanyl)-4-pyrimidinecarboxamide

D054-0213 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(4-isopropylbenzyl)-2-(methylsulfanyl)-4-pyrimidinecarboxamide
D054-0213 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(4-isopropylbenzyl)-2-(methylsulfanyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D054-0213
5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(4-isopropylbenzyl)-2-(methylsulfanyl)-4-pyrimidinecarboxamide

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

D054-0213

Molecular Formula

C20H24ClN3O3S2 (C20 H24 ClN3 O3 S2)

Compound Name

5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(4-isopropylbenzyl)-2-(methylsulfanyl)-4-pyrimidinecarboxamide

IUPAC name

5-chloro-N-(11-dioxo-1lambda6-thiolan-3-yl)-2-(methylsulfanyl)-N-{[4-(propan-2-yl)phenyl]methyl}pyrimidine-4-carboxamide

SMILES

CC(C)c1ccc(CN(C(CC2)CS2(=O)=O)C(c(nc(nc2)SC)c2Cl)=O)cc1

InChI

InChI=1S/C20H24ClN3O3S2/c1-13(2)15-6-4-14(5-7-15)11-24(16-8-9-29(26,27)12-16)19(25)18-17(21)10-22-20(23-18)28-3/h4-7,10,13,16H,8-9,11-12H2,1-3H3/t16-/m0/s1

InChI Key

PSRNZNCHUDPNFG-INIZCTEOSA-N

MDL Number (MFCD)

MFCD06648556

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.01

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.480

Distribution Coefficient, logD

3.480

Water Solubility, LogSw

-3.77

Polar Surface Area

62.445

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-1.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

D054-0213 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 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 D054-0213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D054-0213?
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What is the minimum amount of D054-0213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D054-0213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D054-0213
  • 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 D054-0213 available by request