G856-6389 Screening compound: 2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-N-(4-fluorophenyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

G856-6389 Screening compound: 2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-N-(4-fluorophenyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
G856-6389 Screening compound: 2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-N-(4-fluorophenyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G856-6389
2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-N-(4-fluorophenyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-5-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

G856-6389

Molecular Formula

C21H17FN4O5S (C21 H17 FN4 O5 S)

Compound Name

2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-N-(4-fluorophenyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

IUPAC name

2-({[(2H-13-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-N-(4-fluorophenyl)-1-methyl-6-oxo-16-dihydropyrimidine-5-carboxamide

SMILES

CN1C(SCC(Nc(cc2)cc3c2OCO3)=O)=NC=C(C(Nc(cc2)ccc2F)=O)C1=O

InChI

InChI=1S/C21H17FN4O5S/c1-26-20(29)15(19(28)25-13-4-2-12(22)3-5-13)9-23-21(26)32-10-18(27)24-14-6-7-16-17(8-14)31-11-30-16/h2-9H,10-11H2,1H3,(H,24,27)(H,25,28)

InChI Key

LWPHERJRCQLZJW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06708440

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.224

Distribution Coefficient, logD

0.019

Water Solubility, LogSw

-3.04

Polar Surface Area

89.153

Acid Dissociation Constant (pKa)

5.20

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

G856-6389 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with G856-6389 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G856-6389?
Check Price and Availability of G856-6389, 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 G856-6389 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G856-6389
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G856-6389
  • 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 G856-6389 available by request