4272-0079 Screening compound: (6Z)-2-butyl-6-({4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

4272-0079 Screening compound: (6Z)-2-butyl-6-({4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
4272-0079 Screening compound: (6Z)-2-butyl-6-({4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4272-0079
(6Z)-2-butyl-6-({4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

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

4272-0079

Molecular Formula

C26H28N4O3S (C26 H28 N4 O3 S)

Compound Name

(6Z)-2-butyl-6-({4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6Z)-2-butyl-6-({4-[2-(25-dimethylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CCCCC(SC1=NC(/C2=C\c(cc3)ccc3OCCOc3c(C)ccc(C)c3)=O)=NN1C2=N

InChI

InChI=1S/C26H28N4O3S/c1-4-5-6-23-29-30-24(27)21(25(31)28-26(30)34-23)16-19-9-11-20(12-10-19)32-13-14-33-22-15-17(2)7-8-18(22)3/h7-12,15-16,27H,4-6,13-14H2,1-3H3

InChI Key

GMGRLVXSYLQEHU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09959948

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.616

Distribution Coefficient, logD

4.141

Water Solubility, LogSw

-5.22

Polar Surface Area

69.573

Acid Dissociation Constant (pKa)

23.66

Base Dissociation Constant (pKb)

8.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

References: we are preparing a list of scientific research reports with 4272-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4272-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4272-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4272-0079
  • 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 4272-0079 available by request