3972-0963 Screening compound: (5E)-1-(2H-1,3-benzodioxol-5-yl)-5-{[1-(2-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1,3-diazinane-2,4,6-trione

3972-0963 Screening compound: (5E)-1-(2H-1,3-benzodioxol-5-yl)-5-{[1-(2-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1,3-diazinane-2,4,6-trione
3972-0963 Screening compound: (5E)-1-(2H-1,3-benzodioxol-5-yl)-5-{[1-(2-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3972-0963
(5E)-1-(2H-1,3-benzodioxol-5-yl)-5-{[1-(2-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-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

3972-0963

Molecular Formula

C26H23N3O5 (C26 H23 N3 O5)

Compound Name

(5E)-1-(2H-1,3-benzodioxol-5-yl)-5-{[1-(2-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-1-(2H-13-benzodioxol-5-yl)-5-{[1-(2-ethylphenyl)-25-dimethyl-1H-pyrrol-3-yl]methylidene}-13-diazinane-246-trione

SMILES

CCc(cccc1)c1-n1c(C)c(/C=C(\C(NC(N2c(cc3)cc4c3OCO4)=O)=O)/C2=O)cc1C

InChI

InChI=1S/C26H23N3O5/c1-4-17-7-5-6-8-21(17)28-15(2)11-18(16(28)3)12-20-24(30)27-26(32)29(25(20)31)19-9-10-22-23(13-19)34-14-33-22/h5-13H,4,14H2,1-3H3,(H,27,30,32)

InChI Key

JCEMCBFFWIYINW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02950826

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.819

Distribution Coefficient, logD

3.777

Water Solubility, LogSw

-3.98

Polar Surface Area

72.870

Acid Dissociation Constant (pKa)

8.40

Base Dissociation Constant (pKb)

-2.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

References: we are preparing a list of scientific research reports with 3972-0963 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3972-0963?
Check Price and Availability of 3972-0963, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3972-0963 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3972-0963
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3972-0963
  • 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 3972-0963 available by request