D043-0080 Screening compound: 2-{[(3-bromophenyl)methyl]amino}-5,6-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

D043-0080 Screening compound: 2-{[(3-bromophenyl)methyl]amino}-5,6-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
D043-0080 Screening compound: 2-{[(3-bromophenyl)methyl]amino}-5,6-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D043-0080
2-{[(3-bromophenyl)methyl]amino}-5,6-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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

D043-0080

Molecular Formula

C14H14BrN5O (C14 H14 BrN5 O)

Compound Name

2-{[(3-bromophenyl)methyl]amino}-5,6-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

IUPAC name

2-{[(3-bromophenyl)methyl]amino}-56-dimethyl-4H7H-[124]triazolo[15-a]pyrimidin-7-one

SMILES

CC1=C(C)Nc2nc(NCc3cccc(Br)c3)nn2C1=O

InChI

InChI=1S/C14H14BrN5O/c1-8-9(2)17-14-18-13(19-20(14)12(8)21)16-7-10-4-3-5-11(15)6-10/h3-6H,7H2,1-2H3,(H2,16,17,18,19)

InChI Key

ZBGZACIBFBRFNK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06002671

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.2

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.582

Distribution Coefficient, logD

2.489

Water Solubility, LogSw

-2.95

Polar Surface Area

61.892

Acid Dissociation Constant (pKa)

8.03

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

D043-0080 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 D043-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D043-0080?
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What is the minimum amount of D043-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D043-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D043-0080
  • 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 D043-0080 available by request