5645-0398 Screening compound: ethyl 4-amino-2-{[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyrimidine-5-carboxylate

5645-0398 Screening compound: ethyl 4-amino-2-{[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyrimidine-5-carboxylate
5645-0398 Screening compound: ethyl 4-amino-2-{[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5645-0398
ethyl 4-amino-2-{[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyrimidine-5-carboxylate

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

5645-0398

Molecular Formula

C19H20N4O6S (C19 H20 N4 O6 S)

Compound Name

ethyl 4-amino-2-{[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyrimidine-5-carboxylate

IUPAC name

ethyl 4-amino-2-{[1-(34-dimethoxyphenyl)-25-dioxopyrrolidin-3-yl]sulfanyl}pyrimidine-5-carboxylate

SMILES

CCOC(c(cn1)c(N)nc1SC(CC(N1c(cc2)cc(OC)c2OC)=O)C1=O)=O

InChI

InChI=1S/C19H20N4O6S/c1-4-29-18(26)11-9-21-19(22-16(11)20)30-14-8-15(24)23(17(14)25)10-5-6-12(27-2)13(7-10)28-3/h5-7,9,14H,4,8H2,1-3H3,(H2,20,21,22)/t14-/m0/s1

InChI Key

VSWQCNCIVVEKGA-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD03490230

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.46

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.111

Distribution Coefficient, logD

1.110

Water Solubility, LogSw

-2.47

Polar Surface Area

103.684

Acid Dissociation Constant (pKa)

10.07

Base Dissociation Constant (pKb)

-1.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

5645-0398 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 5645-0398 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5645-0398?
Check Price and Availability of 5645-0398, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5645-0398 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5645-0398
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5645-0398
  • 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 5645-0398 available by request