8013-2066 Screening compound: 2,4-dichloro-N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

8013-2066 Screening compound: 2,4-dichloro-N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
8013-2066 Screening compound: 2,4-dichloro-N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2066
2,4-dichloro-N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

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

8013-2066

Molecular Formula

C16H11Cl2F3N4O4 (C16 H11 Cl2 F3 N4 O4)

Compound Name

2,4-dichloro-N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

IUPAC name

24-dichloro-N-[13-dimethyl-246-trioxo-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl]benzamide

SMILES

CN(C(NC(C1(C(F)(F)F)NC(c(ccc(Cl)c2)c2Cl)=O)=O)=C1C(N1C)=O)C1=O

InChI

InChI=1S/C16H11Cl2F3N4O4/c1-24-10-9(12(27)25(2)14(24)29)15(13(28)22-10,16(19,20)21)23-11(26)7-4-3-6(17)5-8(7)18/h3-5H,1-2H3,(H,22,28)(H,23,26)/t15-/m0/s1

InChI Key

ZWYGNFYYHLMPME-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD03617244

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.19

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.534

Distribution Coefficient, logD

-2.851

Water Solubility, LogSw

-3.70

Polar Surface Area

81.337

Acid Dissociation Constant (pKa)

2.01

Base Dissociation Constant (pKb)

-7.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

8013-2066 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-2066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2066?
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What is the minimum amount of 8013-2066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2066
  • 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 8013-2066 available by request