8013-9766 Screening compound: 1-(3-bromophenyl)-5-[(Z)-1-(1-phenyl-1H-pyrrol-2-yl)methylidene]-2,4,6(1H,3H)-pyrimidinetrione

8013-9766 Screening compound: 1-(3-bromophenyl)-5-[(Z)-1-(1-phenyl-1H-pyrrol-2-yl)methylidene]-2,4,6(1H,3H)-pyrimidinetrione
8013-9766 Screening compound: 1-(3-bromophenyl)-5-[(Z)-1-(1-phenyl-1H-pyrrol-2-yl)methylidene]-2,4,6(1H,3H)-pyrimidinetrione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9766
1-(3-bromophenyl)-5-[(Z)-1-(1-phenyl-1H-pyrrol-2-yl)methylidene]-2,4,6(1H,3H)-pyrimidinetrione

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

8013-9766

Molecular Formula

C21H14BrN3O3 (C21 H14 BrN3 O3)

Compound Name

1-(3-bromophenyl)-5-[(Z)-1-(1-phenyl-1H-pyrrol-2-yl)methylidene]-2,4,6(1H,3H)-pyrimidinetrione

IUPAC name

(5Z)-1-(3-bromophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-13-diazinane-246-trione

SMILES

O=C(/C(/C(N1c2cccc(Br)c2)=O)=C/c2cccn2-c2ccccc2)NC1=O

InChI

InChI=1S/C21H14BrN3O3/c22-14-6-4-9-17(12-14)25-20(27)18(19(26)23-21(25)28)13-16-10-5-11-24(16)15-7-2-1-3-8-15/h1-13H,(H,23,26,28)

InChI Key

IZKRCYVUWSCHGK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02790601

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.26

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.870

Distribution Coefficient, logD

2.962

Water Solubility, LogSw

-4.15

Polar Surface Area

55.920

Acid Dissociation Constant (pKa)

6.55

Base Dissociation Constant (pKb)

-3.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8013-9766 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-9766 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9766?
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What is the minimum amount of 8013-9766 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9766
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9766
  • 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 8013-9766 available by request