4082-0667 Screening compound: (5E)-5-[(1-{4-[(2-fluorophenyl)methoxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

4082-0667 Screening compound: (5E)-5-[(1-{4-[(2-fluorophenyl)methoxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
4082-0667 Screening compound: (5E)-5-[(1-{4-[(2-fluorophenyl)methoxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4082-0667
(5E)-5-[(1-{4-[(2-fluorophenyl)methoxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

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

4082-0667

Molecular Formula

C25H22FN3O4 (C25 H22 FN3 O4)

Compound Name

(5E)-5-[(1-{4-[(2-fluorophenyl)methoxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-5-[(1-{4-[(2-fluorophenyl)methoxy]phenyl}-25-dimethyl-1H-pyrrol-3-yl)methylidene]-1-methyl-13-diazinane-246-trione

SMILES

Cc1cc(/C=C(\C(NC(N2C)=O)=O)/C2=O)c(C)n1-c(cc1)ccc1OCc(cccc1)c1F

InChI

InChI=1S/C25H22FN3O4/c1-15-12-18(13-21-23(30)27-25(32)28(3)24(21)31)16(2)29(15)19-8-10-20(11-9-19)33-14-17-6-4-5-7-22(17)26/h4-13H,14H2,1-3H3,(H,27,30,32)

InChI Key

NTJAFEFKGBVVJS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02629149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.580

Distribution Coefficient, logD

3.535

Water Solubility, LogSw

-3.89

Polar Surface Area

63.932

Acid Dissociation Constant (pKa)

8.36

Base Dissociation Constant (pKb)

-3.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

4082-0667 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4082-0667 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4082-0667?
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What is the minimum amount of 4082-0667 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4082-0667
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4082-0667
  • 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 4082-0667 available by request