3229-2249 Screening compound: 2-methoxy-4-{[(5E)-1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenyl 4-fluorobenzoate

3229-2249 Screening compound: 2-methoxy-4-{[(5E)-1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenyl 4-fluorobenzoate
3229-2249 Screening compound: 2-methoxy-4-{[(5E)-1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenyl 4-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3229-2249
2-methoxy-4-{[(5E)-1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenyl 4-fluorobenzoate

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

3229-2249

Molecular Formula

C26H19FN2O6 (C26 H19 FN2 O6)

Compound Name

2-methoxy-4-{[(5E)-1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenyl 4-fluorobenzoate

IUPAC name

2-methoxy-4-{[(5E)-1-(3-methylphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}phenyl 4-fluorobenzoate

SMILES

Cc1cccc(N(C(/C(/C(N2)=O)=C/c(cc3)cc(OC)c3OC(c(cc3)ccc3F)=O)=O)C2=O)c1

InChI

InChI=1S/C26H19FN2O6/c1-15-4-3-5-19(12-15)29-24(31)20(23(30)28-26(29)33)13-16-6-11-21(22(14-16)34-2)35-25(32)17-7-9-18(27)10-8-17/h3-14H,1-2H3,(H,28,30,33)

InChI Key

OTFRQSQQMOVVTL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01963675

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.978

Distribution Coefficient, logD

3.901

Water Solubility, LogSw

-4.24

Polar Surface Area

81.486

Acid Dissociation Constant (pKa)

8.12

Base Dissociation Constant (pKb)

-5.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

3229-2249 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3229-2249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3229-2249?
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What is the minimum amount of 3229-2249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3229-2249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3229-2249
  • 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 3229-2249 available by request