C098-0726 Screening compound: ethyl 1-butyl-2-[(3,4-difluorobenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate

C098-0726 Screening compound: ethyl 1-butyl-2-[(3,4-difluorobenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate
C098-0726 Screening compound: ethyl 1-butyl-2-[(3,4-difluorobenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C098-0726
ethyl 1-butyl-2-[(3,4-difluorobenzoyl)imino]-5-oxo-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

C098-0726

Molecular Formula

C25H22F2N4O4 (C25 H22 F2 N4 O4)

Compound Name

ethyl 1-butyl-2-[(3,4-difluorobenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate

IUPAC name

ethyl (6E)-7-butyl-6-[(34-difluorobenzoyl)imino]-2-oxo-179-triazatricyclo[8.4.0.0^{38}]tetradeca-3(8)491113-pentaene-5-carboxylate

SMILES

CCCCN(/C(/C(C(OCC)=O)=C1)=N/C(c(cc2)cc(F)c2F)=O)C(N=C2N3C=CC=C2)=C1C3=O

InChI

InChI=1S/C25H22F2N4O4/c1-3-5-11-31-21-16(24(33)30-12-7-6-8-20(30)28-21)14-17(25(34)35-4-2)22(31)29-23(32)15-9-10-18(26)19(27)13-15/h6-10,12-14H,3-5,11H2,1-2H3

InChI Key

QJQROTLDECVPIV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04414616

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.643

Distribution Coefficient, logD

3.643

Water Solubility, LogSw

-3.76

Polar Surface Area

69.944

Acid Dissociation Constant (pKa)

28.32

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

References: we are preparing a list of scientific research reports with C098-0726 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 C098-0726
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C098-0726
  • 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 C098-0726 available by request