8013-8351 Screening compound: 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

8013-8351 Screening compound: 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
8013-8351 Screening compound: 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-8351
1-(4-methoxyphenyl)-5-(3,4,5-trimethoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

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

8013-8351

Molecular Formula

C21H22N2O7 (C21 H22 N2 O7)

Compound Name

1-(4-methoxyphenyl)-5-(3,4,5-trimethoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

IUPAC name

1-(4-methoxyphenyl)-5-[(345-trimethoxyphenyl)methyl]-13-diazinane-246-trione

SMILES

COc(cc1)ccc1N(C(C(Cc(cc1OC)cc(OC)c1OC)C(N1)=O)=O)C1=O

InChI

InChI=1S/C21H22N2O7/c1-27-14-7-5-13(6-8-14)23-20(25)15(19(24)22-21(23)26)9-12-10-16(28-2)18(30-4)17(11-12)29-3/h5-8,10-11,15H,9H2,1-4H3,(H,22,24,26)

InChI Key

KDQGHJZBGQPPOD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03195847

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.727

Distribution Coefficient, logD

-2.895

Water Solubility, LogSw

-2.45

Polar Surface Area

83.912

Acid Dissociation Constant (pKa)

2.78

Base Dissociation Constant (pKb)

-5.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.57

8013-8351 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 8013-8351 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-8351?
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What is the minimum amount of 8013-8351 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-8351
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-8351
  • 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 8013-8351 available by request