3269-0479 Screening compound: 2-[(4-{[(5E)-1-(4-tert-butylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile

3269-0479 Screening compound: 2-[(4-{[(5E)-1-(4-tert-butylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile
3269-0479 Screening compound: 2-[(4-{[(5E)-1-(4-tert-butylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3269-0479
2-[(4-{[(5E)-1-(4-tert-butylphenyl)-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

3269-0479

Molecular Formula

C29H25N3O4 (C29 H25 N3 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C)c(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc2)ccc2OCc(cccc2)c2C#N)=O)C1=O

InChI

InChI=1S/C29H25N3O4/c1-29(2,3)22-10-12-23(13-11-22)32-27(34)25(26(33)31-28(32)35)16-19-8-14-24(15-9-19)36-18-21-7-5-4-6-20(21)17-30/h4-16H,18H2,1-3H3,(H,31,33,35)

InChI Key

BLGBHHBSHMIPLN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02045149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.188

Distribution Coefficient, logD

4.885

Water Solubility, LogSw

-5.05

Polar Surface Area

77.675

Acid Dissociation Constant (pKa)

7.40

Base Dissociation Constant (pKb)

-6.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.20

References: we are preparing a list of scientific research reports with 3269-0479 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3269-0479?
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What is the minimum amount of 3269-0479 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3269-0479
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3269-0479
  • 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 3269-0479 available by request