8017-4862 Screening compound: 6-(4-bromophenyl)-4-(4-methoxyphenyl)-1-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione

8017-4862 Screening compound: 6-(4-bromophenyl)-4-(4-methoxyphenyl)-1-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione
8017-4862 Screening compound: 6-(4-bromophenyl)-4-(4-methoxyphenyl)-1-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-4862
6-(4-bromophenyl)-4-(4-methoxyphenyl)-1-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-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

8017-4862

Molecular Formula

C20H18BrN3O3 (C20 H18 BrN3 O3)

Compound Name

6-(4-bromophenyl)-4-(4-methoxyphenyl)-1-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione

IUPAC name

6-(4-bromophenyl)-4-(4-methoxyphenyl)-1-methyl-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidine-25-dione

SMILES

CN(C(CN1c(cc2)ccc2Br)=C(C(c(cc2)ccc2OC)N2)C1=O)C2=O

InChI

InChI=1S/C20H18BrN3O3/c1-23-16-11-24(14-7-5-13(21)6-8-14)19(25)17(16)18(22-20(23)26)12-3-9-15(27-2)10-4-12/h3-10,18H,11H2,1-2H3,(H,22,26)/t18-/m1/s1

InChI Key

KQASEMBDCMMFOT-GOSISDBHSA-N

MDL Number (MFCD)

MFCD06017241

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.29

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.211

Distribution Coefficient, logD

3.179

Water Solubility, LogSw

-3.41

Polar Surface Area

51.600

Acid Dissociation Constant (pKa)

8.51

Base Dissociation Constant (pKb)

-3.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

8017-4862 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 8017-4862 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-4862?
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What is the minimum amount of 8017-4862 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-4862
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-4862
  • 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 8017-4862 available by request