8016-7745 Screening compound: 1-benzyl-5-(2-pyrimidinylamino)-5-(trifluoromethyl)-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4,6(3H)-trione

8016-7745 Screening compound: 1-benzyl-5-(2-pyrimidinylamino)-5-(trifluoromethyl)-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4,6(3H)-trione
8016-7745 Screening compound: 1-benzyl-5-(2-pyrimidinylamino)-5-(trifluoromethyl)-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4,6(3H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7745
1-benzyl-5-(2-pyrimidinylamino)-5-(trifluoromethyl)-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4,6(3H)-trione

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

8016-7745

Molecular Formula

C18H13F3N6O3 (C18 H13 F3 N6 O3)

Compound Name

1-benzyl-5-(2-pyrimidinylamino)-5-(trifluoromethyl)-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4,6(3H)-trione

IUPAC name

1-benzyl-5-[(pyrimidin-2-yl)amino]-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidine-246-trione

SMILES

O=C(C1(C(F)(F)F)Nc2ncccn2)NC(N(Cc2ccccc2)C(N2)=O)=C1C2=O

InChI

InChI=1S/C18H13F3N6O3/c19-18(20,21)17(26-15-22-7-4-8-23-15)11-12(24-14(17)29)27(16(30)25-13(11)28)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,24,29)(H,22,23,26)(H,25,28,30)/t17-/m0/s1

InChI Key

KPZKPYGCAANVAR-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD05859105

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.514

Distribution Coefficient, logD

1.508

Water Solubility, LogSw

-2.07

Polar Surface Area

96.604

Acid Dissociation Constant (pKa)

9.21

Base Dissociation Constant (pKb)

0.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.67

8016-7745 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-7745 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7745?
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What is the minimum amount of 8016-7745 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7745
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7745
  • 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 8016-7745 available by request