8017-2418 Screening compound: 8-(2-fluorophenyl)-7-thioxo-4,4-bis(trifluoromethyl)-4,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,3H)-dione

8017-2418 Screening compound: 8-(2-fluorophenyl)-7-thioxo-4,4-bis(trifluoromethyl)-4,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,3H)-dione
8017-2418 Screening compound: 8-(2-fluorophenyl)-7-thioxo-4,4-bis(trifluoromethyl)-4,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,3H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-2418
8-(2-fluorophenyl)-7-thioxo-4,4-bis(trifluoromethyl)-4,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,3H)-dione

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

8017-2418

Molecular Formula

C14H7F7N4O2S (C14 H7 F7 N4 O2 S)

Compound Name

8-(2-fluorophenyl)-7-thioxo-4,4-bis(trifluoromethyl)-4,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,3H)-dione

IUPAC name

8-(2-fluorophenyl)-7-sulfanylidene-44-bis(trifluoromethyl)-1H2H3H4H5H6H7H8H-[13]diazino[45-d]pyrimidine-25-dione

SMILES

O=C(C(C(C(F)(F)F)(C(F)(F)F)NC(N1)=O)=C1N1c(cccc2)c2F)NC1=S

InChI

InChI=1S/C14H7F7N4O2S/c15-5-3-1-2-4-6(5)25-8-7(9(26)23-11(25)28)12(13(16,17)18,14(19,20)21)24-10(27)22-8/h1-4H,(H2,22,24,27)(H,23,26,28)

InChI Key

XWESLDKOXBROHK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06015224

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.845

Distribution Coefficient, logD

-2.817

Water Solubility, LogSw

-3.57

Polar Surface Area

62.494

Acid Dissociation Constant (pKa)

1.74

Base Dissociation Constant (pKb)

-8.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.43

8017-2418 in Drug Discovery

Included in Screening Libraries

Human GPCR Annotated Library (5539 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-2418 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-2418?
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What is the minimum amount of 8017-2418 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-2418
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-2418
  • 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 8017-2418 available by request