V025-5181 Screening compound: 2-{1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,7-hexahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-phenethyl-3-phenylpropanamide

V025-5181 Screening compound: 2-{1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,7-hexahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-phenethyl-3-phenylpropanamide
V025-5181 Screening compound: 2-{1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,7-hexahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-phenethyl-3-phenylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V025-5181
2-{1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,7-hexahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-phenethyl-3-phenylpropanamide

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

V025-5181

Molecular Formula

C33H31F3N4O3 (C33 H31 F3 N4 O3)

Compound Name

2-{1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,7-hexahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-phenethyl-3-phenylpropanamide

IUPAC name

2-[25-dioxo-1-(prop-2-en-1-yl)-4-[2-(trifluoromethyl)phenyl]-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidin-6-yl]-3-phenyl-N-(2-phenylethyl)propanamide

SMILES

C=CCN(C(CN1C(Cc2ccccc2)C(NCCc2ccccc2)=O)=C(C(c2c(C(F)(F)F)cccc2)N2)C1=O)C2=O

InChI

InChI=1S/C33H31F3N4O3/c1-2-19-39-27-21-40(31(42)28(27)29(38-32(39)43)24-15-9-10-16-25(24)33(34,35)36)26(20-23-13-7-4-8-14-23)30(41)37-18-17-22-11-5-3-6-12-22/h2-16,26,29H,1,17-21H2,(H,37,41)(H,38,43)

InChI Key

AYNPKDPHSLIQFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19936350

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

588.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.210

Distribution Coefficient, logD

5.122

Water Solubility, LogSw

-5.37

Polar Surface Area

68.061

Acid Dissociation Constant (pKa)

8.05

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.24

V025-5181 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with V025-5181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V025-5181?
Check Price and Availability of V025-5181, 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 V025-5181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V025-5181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V025-5181
  • 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 V025-5181 available by request