E727-0331 Screening compound: 1,3-dimethyl 5-[2-(methylsulfanyl)-4-phenylpyrimidine-5-amido]benzene-1,3-dicarboxylate

E727-0331 Screening compound: 1,3-dimethyl 5-[2-(methylsulfanyl)-4-phenylpyrimidine-5-amido]benzene-1,3-dicarboxylate
E727-0331 Screening compound: 1,3-dimethyl 5-[2-(methylsulfanyl)-4-phenylpyrimidine-5-amido]benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E727-0331
1,3-dimethyl 5-[2-(methylsulfanyl)-4-phenylpyrimidine-5-amido]benzene-1,3-dicarboxylate

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

E727-0331

Molecular Formula

C22H19N3O5S (C22 H19 N3 O5 S)

Compound Name

1,3-dimethyl 5-[2-(methylsulfanyl)-4-phenylpyrimidine-5-amido]benzene-1,3-dicarboxylate

IUPAC name

13-dimethyl 5-[2-(methylsulfanyl)-4-phenylpyrimidine-5-amido]benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(c(cn2)c(-c3ccccc3)nc2SC)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C22H19N3O5S/c1-29-20(27)14-9-15(21(28)30-2)11-16(10-14)24-19(26)17-12-23-22(31-3)25-18(17)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,24,26)

InChI Key

UPEHNNUKUCEGBY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14912920

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.387

Distribution Coefficient, logD

4.387

Water Solubility, LogSw

-4.37

Polar Surface Area

83.991

Acid Dissociation Constant (pKa)

10.51

Base Dissociation Constant (pKb)

-0.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

E727-0331 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E727-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E727-0331?
Check Price and Availability of E727-0331, 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 E727-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E727-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E727-0331
  • 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 E727-0331 available by request