4490-1016 Screening compound: (5E)-1-(3,5-dimethylphenyl)-5-{[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione

4490-1016 Screening compound: (5E)-1-(3,5-dimethylphenyl)-5-{[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione
4490-1016 Screening compound: (5E)-1-(3,5-dimethylphenyl)-5-{[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4490-1016
(5E)-1-(3,5-dimethylphenyl)-5-{[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene}-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

4490-1016

Molecular Formula

C24H19N3O7 (C24 H19 N3 O7)

Compound Name

(5E)-1-(3,5-dimethylphenyl)-5-{[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-1-(35-dimethylphenyl)-5-{[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene}-13-diazinane-246-trione

SMILES

Cc1cc(N(C(/C(/C(N2)=O)=C/c3ccc(-c(cc(cc4)[N+]([O-])=O)c4OC)o3)=O)C2=O)cc(C)c1

InChI

InChI=1S/C24H19N3O7/c1-13-8-14(2)10-16(9-13)26-23(29)19(22(28)25-24(26)30)12-17-5-7-21(34-17)18-11-15(27(31)32)4-6-20(18)33-3/h4-12H,1-3H3,(H,25,28,30)

InChI Key

BVILNHNOTCLVKE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02108569

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.43

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.244

Distribution Coefficient, logD

4.227

Water Solubility, LogSw

-4.51

Polar Surface Area

101.972

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

-5.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

4490-1016 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 4490-1016 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4490-1016
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Delivery formats for 4490-1016
  • 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 4490-1016 available by request