3269-0493 Screening compound: (5E)-5-{[4-(benzyloxy)-5-methoxy-2-nitrophenyl]methylidene}-1-(4-tert-butylphenyl)-1,3-diazinane-2,4,6-trione

3269-0493 Screening compound: (5E)-5-{[4-(benzyloxy)-5-methoxy-2-nitrophenyl]methylidene}-1-(4-tert-butylphenyl)-1,3-diazinane-2,4,6-trione
3269-0493 Screening compound: (5E)-5-{[4-(benzyloxy)-5-methoxy-2-nitrophenyl]methylidene}-1-(4-tert-butylphenyl)-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3269-0493
(5E)-5-{[4-(benzyloxy)-5-methoxy-2-nitrophenyl]methylidene}-1-(4-tert-butylphenyl)-1,3-diazinane-2,4,6-trione

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

3269-0493

Molecular Formula

C29H27N3O7 (C29 H27 N3 O7)

Compound Name

(5E)-5-{[4-(benzyloxy)-5-methoxy-2-nitrophenyl]methylidene}-1-(4-tert-butylphenyl)-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-5-{[4-(benzyloxy)-5-methoxy-2-nitrophenyl]methylidene}-1-(4-tert-butylphenyl)-13-diazinane-246-trione

SMILES

CC(C)(C)c(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc(c(OCc2ccccc2)c2)OC)c2[N+]([O-])=O)=O)C1=O

InChI

InChI=1S/C29H27N3O7/c1-29(2,3)20-10-12-21(13-11-20)31-27(34)22(26(33)30-28(31)35)14-19-15-24(38-4)25(16-23(19)32(36)37)39-17-18-8-6-5-7-9-18/h5-16H,17H2,1-4H3,(H,30,33,35)

InChI Key

XCVWUQBLQLEUMR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02045150

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.55

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.784

Distribution Coefficient, logD

4.387

Water Solubility, LogSw

-4.79

Polar Surface Area

101.416

Acid Dissociation Constant (pKa)

7.22

Base Dissociation Constant (pKb)

-7.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.70

3269-0493 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 3269-0493 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3269-0493?
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What is the minimum amount of 3269-0493 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3269-0493
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3269-0493
  • 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 3269-0493 available by request