D054-0464 Screening compound: N~4~-[4-(tert-butyl)benzyl]-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfanyl)-4-pyrimidinecarboxamide

D054-0464 Screening compound: N~4~-[4-(tert-butyl)benzyl]-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfanyl)-4-pyrimidinecarboxamide
D054-0464 Screening compound: N~4~-[4-(tert-butyl)benzyl]-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfanyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D054-0464
N~4~-[4-(tert-butyl)benzyl]-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfanyl)-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

D054-0464

Molecular Formula

C22H28ClN3O3S2 (C22 H28 ClN3 O3 S2)

Compound Name

N~4~-[4-(tert-butyl)benzyl]-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfanyl)-4-pyrimidinecarboxamide

IUPAC name

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(11-dioxo-1lambda6-thiolan-3-yl)-2-(ethylsulfanyl)pyrimidine-4-carboxamide

SMILES

CCSc(nc1)nc(C(N(Cc2ccc(C(C)(C)C)cc2)C(CC2)CS2(=O)=O)=O)c1Cl

InChI

InChI=1S/C22H28ClN3O3S2/c1-5-30-21-24-12-18(23)19(25-21)20(27)26(17-10-11-31(28,29)14-17)13-15-6-8-16(9-7-15)22(2,3)4/h6-9,12,17H,5,10-11,13-14H2,1-4H3/t17-/m0/s1

InChI Key

WBFDNGZJVYBCCW-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD06648360

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.07

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.335

Distribution Coefficient, logD

4.335

Water Solubility, LogSw

-4.38

Polar Surface Area

62.445

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-0.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

D054-0464 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

Human Receptors Annotated Library (5376 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D054-0464 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D054-0464?
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What is the minimum amount of D054-0464 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D054-0464
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D054-0464
  • 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 D054-0464 available by request