D412-0052 Screening compound: 2-{[(4-chlorophenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

D412-0052 Screening compound: 2-{[(4-chlorophenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
D412-0052 Screening compound: 2-{[(4-chlorophenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D412-0052
2-{[(4-chlorophenyl)methyl]amino}-5-[(propylamino)methyl]-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

D412-0052

Molecular Formula

C16H19ClN6O (C16 H19 ClN6 O)

Compound Name

2-{[(4-chlorophenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

IUPAC name

2-{[(4-chlorophenyl)methyl]amino}-5-[(propylamino)methyl]-4H7H-[124]triazolo[15-a]pyrimidin-7-one

SMILES

CCCNCC(Nc1nc(NCc(cc2)ccc2Cl)nn11)=CC1=O

InChI

InChI=1S/C16H19ClN6O/c1-2-7-18-10-13-8-14(24)23-16(20-13)21-15(22-23)19-9-11-3-5-12(17)6-4-11/h3-6,8,18H,2,7,9-10H2,1H3,(H2,19,20,21,22)

InChI Key

KOWXWDSCPUFULT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27584562

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.82

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.157

Distribution Coefficient, logD

0.273

Water Solubility, LogSw

-3.08

Polar Surface Area

74.860

Acid Dissociation Constant (pKa)

6.63

Base Dissociation Constant (pKb)

9.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

D412-0052 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D412-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D412-0052?
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What is the minimum amount of D412-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D412-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D412-0052
  • 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 D412-0052 available by request