5493-0121 Screening compound: METHYL 2-{2-[(6-AMINO-4-OXO-1-PHENYL-1,4-DIHYDROPYRIMIDIN-2-YL)SULFANYL]ACETAMIDO}BENZOATE

5493-0121 Screening compound: METHYL 2-{2-[(6-AMINO-4-OXO-1-PHENYL-1,4-DIHYDROPYRIMIDIN-2-YL)SULFANYL]ACETAMIDO}BENZOATE
5493-0121 Screening compound: METHYL 2-{2-[(6-AMINO-4-OXO-1-PHENYL-1,4-DIHYDROPYRIMIDIN-2-YL)SULFANYL]ACETAMIDO}BENZOATE alternative view

Chemical Structure Depiction of ChemDiv screening compound 5493-0121
METHYL 2-{2-[(6-AMINO-4-OXO-1-PHENYL-1,4-DIHYDROPYRIMIDIN-2-YL)SULFANYL]ACETAMIDO}BENZOATE

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

5493-0121

Molecular Formula

C20H18N4O4S (C20 H18 N4 O4 S)

Compound Name

METHYL 2-{2-[(6-AMINO-4-OXO-1-PHENYL-1,4-DIHYDROPYRIMIDIN-2-YL)SULFANYL]ACETAMIDO}BENZOATE

IUPAC name

n/a

SMILES

COC(c(cccc1)c1NC(CSC(N(c1ccccc1)C(N)=C1)=NC1=O)=O)=O

InChI

InChI=1S/C20H18N4O4S/c1-28-19(27)14-9-5-6-10-15(14)22-18(26)12-29-20-23-17(25)11-16(21)24(20)13-7-3-2-4-8-13/h2-11H,12,21H2,1H3,(H,22,26)

InChI Key

LSXLJEHSDNTVGP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02873252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.599

Distribution Coefficient, logD

1.592

Water Solubility, LogSw

-2.61

Polar Surface Area

87.827

Acid Dissociation Constant (pKa)

9.21

Base Dissociation Constant (pKb)

1.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

5493-0121 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 5493-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5493-0121?
Check Price and Availability of 5493-0121, 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 5493-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5493-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5493-0121
  • 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 5493-0121 available by request