E749-0013 Screening compound: ethyl 6-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

E749-0013 Screening compound: ethyl 6-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
E749-0013 Screening compound: ethyl 6-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E749-0013
ethyl 6-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-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

E749-0013

Molecular Formula

C22H25N5O5S (C22 H25 N5 O5 S)

Compound Name

ethyl 6-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

ethyl 6-{[4-(4-nitrophenyl)piperazin-1-yl]methyl}-2-oxo-4-(thiophen-2-yl)-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c1cccs1)N1)=C(CN(CC2)CCN2c(cc2)ccc2[N+]([O-])=O)NC1=O)=O

InChI

InChI=1S/C22H25N5O5S/c1-2-32-21(28)19-17(23-22(29)24-20(19)18-4-3-13-33-18)14-25-9-11-26(12-10-25)15-5-7-16(8-6-15)27(30)31/h3-8,13,20H,2,9-12,14H2,1H3,(H2,23,24,29)/t20-/m0/s1

InChI Key

GAQKWRSRMOEXKE-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14914988

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.533

Distribution Coefficient, logD

2.533

Water Solubility, LogSw

-2.88

Polar Surface Area

98.445

Acid Dissociation Constant (pKa)

6.39

Base Dissociation Constant (pKb)

9.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

E749-0013 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 E749-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E749-0013?
Check Price and Availability of E749-0013, 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 E749-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E749-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E749-0013
  • 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 E749-0013 available by request