D642-0008 Screening compound: N-(4-bromophenyl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl}benzamide

D642-0008 Screening compound: N-(4-bromophenyl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl}benzamide
D642-0008 Screening compound: N-(4-bromophenyl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D642-0008
N-(4-bromophenyl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl}benzamide

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

D642-0008

Molecular Formula

C25H24BrN3O2 (C25 H24 BrN3 O2)

Compound Name

N-(4-bromophenyl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl}benzamide

IUPAC name

N-(4-bromophenyl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-13-diazinan-1-yl}benzamide

SMILES

Cc1c(CN(CCCN2c(cc3)ccc3C(Nc(cc3)ccc3Br)=O)C2=O)cccc1

InChI

InChI=1S/C25H24BrN3O2/c1-18-5-2-3-6-20(18)17-28-15-4-16-29(25(28)31)23-13-7-19(8-14-23)24(30)27-22-11-9-21(26)10-12-22/h2-3,5-14H,4,15-17H2,1H3,(H,27,30)

InChI Key

HVBADWOFEJTLEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27595068

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.986

Distribution Coefficient, logD

5.980

Water Solubility, LogSw

-5.46

Polar Surface Area

42.888

Acid Dissociation Constant (pKa)

9.21

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

D642-0008 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 D642-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D642-0008?
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What is the minimum amount of D642-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D642-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D642-0008
  • 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 D642-0008 available by request