D412-0452 Screening compound: 2-{[(4-ethylphenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

D412-0452 Screening compound: 2-{[(4-ethylphenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
D412-0452 Screening compound: 2-{[(4-ethylphenyl)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 D412-0452
2-{[(4-ethylphenyl)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

D412-0452

Molecular Formula

C18H24N6O (C18 H24 N6 O)

Compound Name

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

IUPAC name

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

SMILES

CCCNCC(Nc1nc(NCc2ccc(CC)cc2)nn11)=CC1=O

InChI

InChI=1S/C18H24N6O/c1-3-9-19-12-15-10-16(25)24-18(21-15)22-17(23-24)20-11-14-7-5-13(4-2)6-8-14/h5-8,10,19H,3-4,9,11-12H2,1-2H3,(H2,20,21,22,23)

InChI Key

NDBJBEBLLBYVFM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27584800

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.492

Distribution Coefficient, logD

0.608

Water Solubility, LogSw

-2.84

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

38.90

D412-0452 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D412-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D412-0452?
Check Price and Availability of D412-0452, 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 D412-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D412-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D412-0452
  • 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 D412-0452 available by request