S066-0050 Screening compound: 1-(3-{[6-(DIMETHYLAMINO)-4-PYRIMIDINYL]OXY}-1-PYRROLIDINYL)-2-(4-FLUOROPHENYL)-1-ETHANONE

S066-0050 Screening compound: 1-(3-{[6-(DIMETHYLAMINO)-4-PYRIMIDINYL]OXY}-1-PYRROLIDINYL)-2-(4-FLUOROPHENYL)-1-ETHANONE
S066-0050 Screening compound: 1-(3-{[6-(DIMETHYLAMINO)-4-PYRIMIDINYL]OXY}-1-PYRROLIDINYL)-2-(4-FLUOROPHENYL)-1-ETHANONE alternative view

Chemical Structure Depiction of ChemDiv screening compound S066-0050
1-(3-{[6-(DIMETHYLAMINO)-4-PYRIMIDINYL]OXY}-1-PYRROLIDINYL)-2-(4-FLUOROPHENYL)-1-ETHANONE

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

S066-0050

Molecular Formula

C18H21FN4O2 (C18 H21 FN4 O2)

Compound Name

1-(3-{[6-(DIMETHYLAMINO)-4-PYRIMIDINYL]OXY}-1-PYRROLIDINYL)-2-(4-FLUOROPHENYL)-1-ETHANONE

IUPAC name

1-(3-{[6-(dimethylamino)pyrimidin-4-yl]oxy}pyrrolidin-1-yl)-2-(4-fluorophenyl)ethan-1-one

SMILES

CN(C)c1cc(OC(CC2)CN2C(Cc(cc2)ccc2F)=O)ncn1

InChI

InChI=1S/C18H21FN4O2/c1-22(2)16-10-17(21-12-20-16)25-15-7-8-23(11-15)18(24)9-13-3-5-14(19)6-4-13/h3-6,10,12,15H,7-9,11H2,1-2H3/t15-/m1/s1

InChI Key

AYDCWEJTJYIQRU-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD27617534

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.482

Distribution Coefficient, logD

2.482

Water Solubility, LogSw

-2.54

Polar Surface Area

44.899

Acid Dissociation Constant (pKa)

17.74

Base Dissociation Constant (pKb)

3.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.89

S066-0050 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S066-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S066-0050?
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What is the minimum amount of S066-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S066-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S066-0050
  • 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 S066-0050 available by request