E545-0454 Screening compound: 2-[3-(3,5-dimethylphenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(3-methylphenyl)acetamide

E545-0454 Screening compound: 2-[3-(3,5-dimethylphenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(3-methylphenyl)acetamide
E545-0454 Screening compound: 2-[3-(3,5-dimethylphenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(3-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E545-0454
2-[3-(3,5-dimethylphenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(3-methylphenyl)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

E545-0454

Molecular Formula

C27H23N3O4 (C27 H23 N3 O4)

Compound Name

2-[3-(3,5-dimethylphenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(3-methylphenyl)acetamide

IUPAC name

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

SMILES

Cc1cccc(NC(CN(c2c(C(N3c4cc(C)cc(C)c4)=O)oc4c2cccc4)C3=O)=O)c1

InChI

InChI=1S/C27H23N3O4/c1-16-7-6-8-19(12-16)28-23(31)15-29-24-21-9-4-5-10-22(21)34-25(24)26(32)30(27(29)33)20-13-17(2)11-18(3)14-20/h4-14H,15H2,1-3H3,(H,28,31)

InChI Key

BAJKRQQQGTXLHG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14898160

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.598

Distribution Coefficient, logD

5.598

Water Solubility, LogSw

-5.65

Polar Surface Area

63.109

Acid Dissociation Constant (pKa)

13.12

Base Dissociation Constant (pKb)

2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.80

References: we are preparing a list of scientific research reports with E545-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E545-0454?
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What is the minimum amount of E545-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E545-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E545-0454
  • 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 E545-0454 available by request