2896-3476 Screening compound: 2-[(2-iodo-6-methoxy-4-{[(5Z)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile

2896-3476 Screening compound: 2-[(2-iodo-6-methoxy-4-{[(5Z)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile
2896-3476 Screening compound: 2-[(2-iodo-6-methoxy-4-{[(5Z)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2896-3476
2-[(2-iodo-6-methoxy-4-{[(5Z)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile

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

2896-3476

Molecular Formula

C27H20IN3O6 (C27 H20 IN3 O6)

Compound Name

2-[(2-iodo-6-methoxy-4-{[(5Z)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile

IUPAC name

2-[(2-iodo-6-methoxy-4-{[(5Z)-1-(4-methoxyphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile

SMILES

COc(cc1)ccc1N(C(/C(/C(N1)=O)=C\c(cc2OC)cc(I)c2OCc(cccc2)c2C#N)=O)C1=O

InChI

InChI=1S/C27H20IN3O6/c1-35-20-9-7-19(8-10-20)31-26(33)21(25(32)30-27(31)34)11-16-12-22(28)24(23(13-16)36-2)37-15-18-6-4-3-5-17(18)14-29/h3-13H,15H2,1-2H3,(H,30,32,34)

InChI Key

PGSOEWHGVDMPKU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02085051

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

609.38

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.292

Distribution Coefficient, logD

3.989

Water Solubility, LogSw

-4.37

Polar Surface Area

93.022

Acid Dissociation Constant (pKa)

7.40

Base Dissociation Constant (pKb)

-5.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

References: we are preparing a list of scientific research reports with 2896-3476 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2896-3476?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2896-3476
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2896-3476
  • 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 2896-3476 available by request