4272-0049 Screening compound: (6Z)-2-butyl-5-imino-6-({4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

4272-0049 Screening compound: (6Z)-2-butyl-5-imino-6-({4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
4272-0049 Screening compound: (6Z)-2-butyl-5-imino-6-({4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4272-0049
(6Z)-2-butyl-5-imino-6-({4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-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

4272-0049

Molecular Formula

C25H26N4O3S (C25 H26 N4 O3 S)

Compound Name

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

IUPAC name

(6Z)-2-butyl-5-imino-6-({4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CCCCC(SC1=NC(/C2=C\c(cc3)ccc3OCCOc3cc(C)ccc3)=O)=NN1C2=N

InChI

InChI=1S/C25H26N4O3S/c1-3-4-8-22-28-29-23(26)21(24(30)27-25(29)33-22)16-18-9-11-19(12-10-18)31-13-14-32-20-7-5-6-17(2)15-20/h5-7,9-12,15-16,26H,3-4,8,13-14H2,1-2H3

InChI Key

SAJGBMFURHKLMY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09960000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.57

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

5.248

Distribution Coefficient, logD

3.774

Water Solubility, LogSw

-4.95

Polar Surface Area

69.486

Acid Dissociation Constant (pKa)

23.66

Base Dissociation Constant (pKb)

8.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

References: we are preparing a list of scientific research reports with 4272-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4272-0049?
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What is the minimum amount of 4272-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4272-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4272-0049
  • 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 4272-0049 available by request