C098-0582 Screening compound: ethyl 1-(2-furylmethyl)-5-oxo-2-{[2-(trifluoromethyl)benzoyl]imino}-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate

C098-0582 Screening compound: ethyl 1-(2-furylmethyl)-5-oxo-2-{[2-(trifluoromethyl)benzoyl]imino}-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate
C098-0582 Screening compound: ethyl 1-(2-furylmethyl)-5-oxo-2-{[2-(trifluoromethyl)benzoyl]imino}-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C098-0582
ethyl 1-(2-furylmethyl)-5-oxo-2-{[2-(trifluoromethyl)benzoyl]imino}-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate

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

C098-0582

Molecular Formula

C27H19F3N4O5 (C27 H19 F3 N4 O5)

Compound Name

ethyl 1-(2-furylmethyl)-5-oxo-2-{[2-(trifluoromethyl)benzoyl]imino}-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate

IUPAC name

ethyl (6Z)-7-[(furan-2-yl)methyl]-2-oxo-6-{[2-(trifluoromethyl)benzoyl]imino}-179-triazatricyclo[8.4.0.0^{38}]tetradeca-3(8)491113-pentaene-5-carboxylate

SMILES

CCOC(C(/C(/N1Cc2ccco2)=N/C(c2c(C(F)(F)F)cccc2)=O)=CC2=C1N=C(C=CC=C1)N1C2=O)=O

InChI

InChI=1S/C27H19F3N4O5/c1-2-38-26(37)19-14-18-22(31-21-11-5-6-12-33(21)25(18)36)34(15-16-8-7-13-39-16)23(19)32-24(35)17-9-3-4-10-20(17)27(28,29)30/h3-14H,2,15H2,1H3

InChI Key

KYGXYAIJBLNJKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04414178

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

536.47

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.451

Distribution Coefficient, logD

3.449

Water Solubility, LogSw

-3.65

Polar Surface Area

77.443

Acid Dissociation Constant (pKa)

30.32

Base Dissociation Constant (pKb)

4.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.80

C098-0582 in Drug Discovery

Included in Screening Libraries

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C098-0582 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C098-0582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C098-0582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C098-0582
  • 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 C098-0582 available by request