C098-0176 Screening compound: ethyl 2-[(1,3-benzodioxol-5-ylcarbonyl)imino]-1-isopropyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate

C098-0176 Screening compound: ethyl 2-[(1,3-benzodioxol-5-ylcarbonyl)imino]-1-isopropyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate
C098-0176 Screening compound: ethyl 2-[(1,3-benzodioxol-5-ylcarbonyl)imino]-1-isopropyl-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 C098-0176
ethyl 2-[(1,3-benzodioxol-5-ylcarbonyl)imino]-1-isopropyl-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

C098-0176

Molecular Formula

C25H22N4O6 (C25 H22 N4 O6)

Compound Name

ethyl 2-[(1,3-benzodioxol-5-ylcarbonyl)imino]-1-isopropyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate

IUPAC name

ethyl (6Z)-6-[(2H-13-benzodioxole-5-carbonyl)imino]-2-oxo-7-(propan-2-yl)-179-triazatricyclo[8.4.0.0^{38}]tetradeca-3(8)491113-pentaene-5-carboxylate

SMILES

CCOC(C(/C(/N1C(C)C)=N/C(c(cc2)cc3c2OCO3)=O)=CC2=C1N=C(C=CC=C1)N1C2=O)=O

InChI

InChI=1S/C25H22N4O6/c1-4-33-25(32)17-12-16-21(26-20-7-5-6-10-28(20)24(16)31)29(14(2)3)22(17)27-23(30)15-8-9-18-19(11-15)35-13-34-18/h5-12,14H,4,13H2,1-3H3

InChI Key

SKJIPLVPXLCZFI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04413888

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.47

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.588

Distribution Coefficient, logD

2.588

Water Solubility, LogSw

-2.92

Polar Surface Area

86.802

Acid Dissociation Constant (pKa)

30.32

Base Dissociation Constant (pKb)

4.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

C098-0176 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C098-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C098-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C098-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C098-0176
  • 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 C098-0176 available by request