4497-0033 Screening compound: 2-[(5-benzyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

4497-0033 Screening compound: 2-[(5-benzyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
4497-0033 Screening compound: 2-[(5-benzyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4497-0033
2-[(5-benzyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

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

4497-0033

Molecular Formula

C20H19N3O3S (C20 H19 N3 O3 S)

Compound Name

2-[(5-benzyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

IUPAC name

2-[(5-benzyl-46-dioxo-1456-tetrahydropyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

SMILES

Cc1cccc(NC(CSC(NC(C2Cc3ccccc3)=O)=NC2=O)=O)c1

InChI

InChI=1S/C20H19N3O3S/c1-13-6-5-9-15(10-13)21-17(24)12-27-20-22-18(25)16(19(26)23-20)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,21,24)(H,22,23,25,26)

InChI Key

MJTCKHZAERLFMI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02873425

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.691

Distribution Coefficient, logD

-3.708

Water Solubility, LogSw

-3.06

Polar Surface Area

71.172

Acid Dissociation Constant (pKa)

1.00

Base Dissociation Constant (pKb)

-0.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

4497-0033 in Drug Discovery

Included in Screening Libraries

NOTUM (Wnt signaling) Library (3881 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4497-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4497-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4497-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4497-0033
  • 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 4497-0033 available by request