C066-4642 Screening compound: ethyl 1-{2-[3-(4-chlorophenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetyl}piperidine-3-carboxylate

C066-4642 Screening compound: ethyl 1-{2-[3-(4-chlorophenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetyl}piperidine-3-carboxylate
C066-4642 Screening compound: ethyl 1-{2-[3-(4-chlorophenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetyl}piperidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-4642
ethyl 1-{2-[3-(4-chlorophenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetyl}piperidine-3-carboxylate

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

C066-4642

Molecular Formula

C21H21ClN4O5 (C21 H21 ClN4 O5)

Compound Name

ethyl 1-{2-[3-(4-chlorophenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetyl}piperidine-3-carboxylate

IUPAC name

ethyl 1-{2-[3-(4-chlorophenyl)-4-oxo-4H5H-[12]oxazolo[54-d]pyrimidin-5-yl]acetyl}piperidine-3-carboxylate

SMILES

CCOC(C(CCC1)CN1C(CN(C=Nc1c2c(-c(cc3)ccc3Cl)no1)C2=O)=O)=O

InChI

InChI=1S/C21H21ClN4O5/c1-2-30-21(29)14-4-3-9-25(10-14)16(27)11-26-12-23-19-17(20(26)28)18(24-31-19)13-5-7-15(22)8-6-13/h5-8,12,14H,2-4,9-11H2,1H3/t14-/m0/s1

InChI Key

YIYGZMDHQMYYLZ-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14716001

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.87

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.852

Distribution Coefficient, logD

1.852

Water Solubility, LogSw

-3.14

Polar Surface Area

84.781

Acid Dissociation Constant (pKa)

22.59

Base Dissociation Constant (pKb)

3.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

C066-4642 in Drug Discovery

Included in Screening Libraries

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

Protein Kinases Inhibitors Library (36801 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C066-4642 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-4642?
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What is the minimum amount of C066-4642 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-4642
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-4642
  • 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 C066-4642 available by request