8013-5708 Screening compound: 1-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]urea

8013-5708 Screening compound: 1-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]urea
8013-5708 Screening compound: 1-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5708
1-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]urea

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

8013-5708

Molecular Formula

C19H11F7N4O3S (C19 H11 F7 N4 O3 S)

Compound Name

1-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]urea

IUPAC name

1-[3-(1122-tetrafluoroethoxy)benzoyl]-3-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]urea

SMILES

O=C(c1cc(OC(C(F)F)(F)F)ccc1)NC(Nc1nc(C(F)(F)F)cc(-c2cccs2)n1)=O

InChI

InChI=1S/C19H11F7N4O3S/c20-15(21)19(25,26)33-10-4-1-3-9(7-10)14(31)29-17(32)30-16-27-11(12-5-2-6-34-12)8-13(28-16)18(22,23)24/h1-8,15H,(H2,27,28,29,30,31,32)

InChI Key

RQHMZSBDLQOIMC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766792

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.148

Distribution Coefficient, logD

4.918

Water Solubility, LogSw

-5.48

Polar Surface Area

73.194

Acid Dissociation Constant (pKa)

7.56

Base Dissociation Constant (pKb)

-0.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

8013-5708 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8013-5708 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5708?
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What is the minimum amount of 8013-5708 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5708
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5708
  • 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 8013-5708 available by request