Y042-9018 Screening compound: 3-{2-[4-(2,3-dimethylphenyl)piperazino]-2-oxoethyl}-2,4(1H,3H)-quinazolinedione

Y042-9018 Screening compound: 3-{2-[4-(2,3-dimethylphenyl)piperazino]-2-oxoethyl}-2,4(1H,3H)-quinazolinedione
Y042-9018 Screening compound: 3-{2-[4-(2,3-dimethylphenyl)piperazino]-2-oxoethyl}-2,4(1H,3H)-quinazolinedione alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-9018
3-{2-[4-(2,3-dimethylphenyl)piperazino]-2-oxoethyl}-2,4(1H,3H)-quinazolinedione

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

Y042-9018

Molecular Formula

C22H24N4O3 (C22 H24 N4 O3)

Compound Name

3-{2-[4-(2,3-dimethylphenyl)piperazino]-2-oxoethyl}-2,4(1H,3H)-quinazolinedione

IUPAC name

3-{2-[4-(23-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1234-tetrahydroquinazoline-24-dione

SMILES

Cc1cccc(N(CC2)CCN2C(CN(C(c(cccc2)c2N2)=O)C2=O)=O)c1C

InChI

InChI=1S/C22H24N4O3/c1-15-6-5-9-19(16(15)2)24-10-12-25(13-11-24)20(27)14-26-21(28)17-7-3-4-8-18(17)23-22(26)29/h3-9H,10-14H2,1-2H3,(H,23,29)

InChI Key

MDDBIKWJFYBIQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06778701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.137

Distribution Coefficient, logD

3.137

Water Solubility, LogSw

-3.46

Polar Surface Area

59.832

Acid Dissociation Constant (pKa)

10.40

Base Dissociation Constant (pKb)

4.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.82

Y042-9018 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 Y042-9018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-9018?
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What is the minimum amount of Y042-9018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-9018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-9018
  • 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 Y042-9018 available by request