D021-0048 Screening compound: 1-(3,4-dimethoxyphenethyl)-8-methyl-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide

D021-0048 Screening compound: 1-(3,4-dimethoxyphenethyl)-8-methyl-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide
D021-0048 Screening compound: 1-(3,4-dimethoxyphenethyl)-8-methyl-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 D021-0048
1-(3,4-dimethoxyphenethyl)-8-methyl-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

D021-0048

Molecular Formula

C23H20N4O4 (C23 H20 N4 O4)

Compound Name

1-(3,4-dimethoxyphenethyl)-8-methyl-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-3-yl cyanide

IUPAC name

7-[2-(34-dimethoxyphenyl)ethyl]-13-methyl-26-dioxo-179-triazatricyclo[8.4.0.0^{38}]tetradeca-3(8)491113-pentaene-5-carbonitrile

SMILES

CC(C=CC1=NC(N(CCc(cc2)cc(OC)c2OC)C2=O)=C3C=C2C#N)=CN1C3=O

InChI

InChI=1S/C23H20N4O4/c1-14-4-7-20-25-21-17(23(29)27(20)13-14)11-16(12-24)22(28)26(21)9-8-15-5-6-18(30-2)19(10-15)31-3/h4-7,10-11,13H,8-9H2,1-3H3

InChI Key

XMTLHVZSUVFIBJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06603891

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.810

Distribution Coefficient, logD

1.810

Water Solubility, LogSw

-2.07

Polar Surface Area

73.388

Acid Dissociation Constant (pKa)

26.44

Base Dissociation Constant (pKb)

4.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

D021-0048 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 D021-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D021-0048?
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What is the minimum amount of D021-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D021-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D021-0048
  • 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 D021-0048 available by request