2368-0072 Screening compound: 2-[(4-{[(5E)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile

2368-0072 Screening compound: 2-[(4-{[(5E)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile
2368-0072 Screening compound: 2-[(4-{[(5E)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2368-0072
2-[(4-{[(5E)-1-(3,5-dimethylphenyl)-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

2368-0072

Molecular Formula

C27H21N3O4 (C27 H21 N3 O4)

Compound Name

2-[(4-{[(5E)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile

IUPAC name

2-[(4-{[(5E)-1-(35-dimethylphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile

SMILES

Cc1cc(N(C(/C(/C(N2)=O)=C/c(cc3)ccc3OCc(cccc3)c3C#N)=O)C2=O)cc(C)c1

InChI

InChI=1S/C27H21N3O4/c1-17-11-18(2)13-22(12-17)30-26(32)24(25(31)29-27(30)33)14-19-7-9-23(10-8-19)34-16-21-6-4-3-5-20(21)15-28/h3-14H,16H2,1-2H3,(H,29,31,33)

InChI Key

PEAOWOZGMWONEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01610254

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.429

Distribution Coefficient, logD

4.413

Water Solubility, LogSw

-4.37

Polar Surface Area

77.675

Acid Dissociation Constant (pKa)

8.84

Base Dissociation Constant (pKb)

-5.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

References: we are preparing a list of scientific research reports with 2368-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2368-0072?
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What is the minimum amount of 2368-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2368-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2368-0072
  • 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 2368-0072 available by request