D433-0827 Screening compound: N-({5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-2-nitro-N-phenylbenzamide

D433-0827 Screening compound: N-({5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-2-nitro-N-phenylbenzamide
D433-0827 Screening compound: N-({5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-2-nitro-N-phenylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D433-0827
N-({5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-2-nitro-N-phenylbenzamide

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

D433-0827

Molecular Formula

C20H16N6O4 (C20 H16 N6 O4)

Compound Name

N-({5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-2-nitro-N-phenylbenzamide

IUPAC name

N-({5-methyl-7-oxo-4H7H-[124]triazolo[15-a]pyrimidin-2-yl}methyl)-2-nitro-N-phenylbenzamide

SMILES

CC(Nc1nc(CN(C(c(cccc2)c2[N+]([O-])=O)=O)c2ccccc2)nn11)=CC1=O

InChI

InChI=1S/C20H16N6O4/c1-13-11-18(27)25-20(21-13)22-17(23-25)12-24(14-7-3-2-4-8-14)19(28)15-9-5-6-10-16(15)26(29)30/h2-11H,12H2,1H3,(H,21,22,23)

InChI Key

GHJMYDZJDRBBPQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27585923

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.39

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.910

Distribution Coefficient, logD

-0.743

Water Solubility, LogSw

-3.05

Polar Surface Area

100.427

Acid Dissociation Constant (pKa)

4.75

Base Dissociation Constant (pKb)

-1.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

D433-0827 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 D433-0827 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D433-0827?
Check Price and Availability of D433-0827, 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 D433-0827 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D433-0827
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D433-0827
  • 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 D433-0827 available by request