Y500-5381 Screening compound: 2-(5-chloro-2-nitrophenyl)-6-iodo-3-(3-methylphenyl)-2,3-dihydro-4(1H)-quinazolinone

Y500-5381 Screening compound: 2-(5-chloro-2-nitrophenyl)-6-iodo-3-(3-methylphenyl)-2,3-dihydro-4(1H)-quinazolinone
Y500-5381 Screening compound: 2-(5-chloro-2-nitrophenyl)-6-iodo-3-(3-methylphenyl)-2,3-dihydro-4(1H)-quinazolinone alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-5381
2-(5-chloro-2-nitrophenyl)-6-iodo-3-(3-methylphenyl)-2,3-dihydro-4(1H)-quinazolinone

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

Y500-5381

Molecular Formula

C21H15ClIN3O3 (C21 H15 ClIN3 O3)

Compound Name

2-(5-chloro-2-nitrophenyl)-6-iodo-3-(3-methylphenyl)-2,3-dihydro-4(1H)-quinazolinone

IUPAC name

2-(5-chloro-2-nitrophenyl)-6-iodo-3-(3-methylphenyl)-1234-tetrahydroquinazolin-4-one

SMILES

Cc1cccc(N(C(c(cc(cc2)Cl)c2[N+]([O-])=O)Nc(cc2)c3cc2I)C3=O)c1

InChI

InChI=1S/C21H15ClIN3O3/c1-12-3-2-4-15(9-12)25-20(17-10-13(22)5-8-19(17)26(28)29)24-18-7-6-14(23)11-16(18)21(25)27/h2-11,20,24H,1H3/t20-/m1/s1

InChI Key

CVLYQLOMQDVKGZ-HXUWFJFHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.73

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.858

Distribution Coefficient, logD

6.858

Water Solubility, LogSw

-6.24

Polar Surface Area

59.812

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

-5.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.52

Y500-5381 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 Y500-5381 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-5381?
Check Price and Availability of Y500-5381, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of Y500-5381 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-5381
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-5381
  • 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 Y500-5381 available by request