D021-0168 Screening compound: 1-(4-nitrophenyl)-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide

D021-0168 Screening compound: 1-(4-nitrophenyl)-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide
D021-0168 Screening compound: 1-(4-nitrophenyl)-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound D021-0168
1-(4-nitrophenyl)-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide

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

D021-0168

Molecular Formula

C18H9N5O4 (C18 H9 N5 O4)

Compound Name

1-(4-nitrophenyl)-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide

IUPAC name

7-(4-nitrophenyl)-26-dioxo-179-triazatricyclo[8.4.0.0^{38}]tetradeca-3(8)491113-pentaene-5-carbonitrile

SMILES

N#CC(C(N1c(cc2)ccc2[N+]([O-])=O)=O)=CC2=C1N=C(C=CC=C1)N1C2=O

InChI

InChI=1S/C18H9N5O4/c19-10-11-9-14-16(20-15-3-1-2-8-21(15)18(14)25)22(17(11)24)12-4-6-13(7-5-12)23(26)27/h1-9H

InChI Key

BTYKHGHHKJMHFJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06645169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.3

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.406

Distribution Coefficient, logD

1.406

Water Solubility, LogSw

-2.01

Polar Surface Area

90.400

Acid Dissociation Constant (pKa)

14.00

Base Dissociation Constant (pKb)

2.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

D021-0168 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with D021-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D021-0168?
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What is the minimum amount of D021-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D021-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D021-0168
  • 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 D021-0168 available by request