E545-0096 Screening compound: 2-[3-benzyl-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(4-isopropylphenyl)acetamide

E545-0096 Screening compound: 2-[3-benzyl-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(4-isopropylphenyl)acetamide
E545-0096 Screening compound: 2-[3-benzyl-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(4-isopropylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E545-0096
2-[3-benzyl-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(4-isopropylphenyl)acetamide

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

E545-0096

Molecular Formula

C28H25N3O4 (C28 H25 N3 O4)

Compound Name

2-[3-benzyl-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(4-isopropylphenyl)acetamide

IUPAC name

2-{5-benzyl-46-dioxo-8-oxa-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraen-3-yl}-N-[4-(propan-2-yl)phenyl]acetamide

SMILES

CC(C)c(cc1)ccc1NC(CN(c1c(C(N2Cc3ccccc3)=O)oc3c1cccc3)C2=O)=O

InChI

InChI=1S/C28H25N3O4/c1-18(2)20-12-14-21(15-13-20)29-24(32)17-30-25-22-10-6-7-11-23(22)35-26(25)27(33)31(28(30)34)16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H,29,32)

InChI Key

JZVFQAXLLZWOLY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14898088

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.243

Distribution Coefficient, logD

6.243

Water Solubility, LogSw

-5.75

Polar Surface Area

63.721

Acid Dissociation Constant (pKa)

12.72

Base Dissociation Constant (pKb)

0.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.90

E545-0096 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E545-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E545-0096?
Check Price and Availability of E545-0096, 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 E545-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E545-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E545-0096
  • 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 E545-0096 available by request