C561-2744 Screening compound: ethyl 4-(2,3-dimethoxyphenyl)-2-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C561-2744 Screening compound: ethyl 4-(2,3-dimethoxyphenyl)-2-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
C561-2744 Screening compound: ethyl 4-(2,3-dimethoxyphenyl)-2-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-2744
ethyl 4-(2,3-dimethoxyphenyl)-2-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-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

C561-2744

Molecular Formula

C25H29N3O5 (C25 H29 N3 O5)

Compound Name

ethyl 4-(2,3-dimethoxyphenyl)-2-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

ethyl 4-(23-dimethoxyphenyl)-2-oxo-6-[(1234-tetrahydroisoquinolin-2-yl)methyl]-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c(cccc1OC)c1OC)N1)=C(CN(CC2)Cc3c2cccc3)NC1=O)=O

InChI

InChI=1S/C25H29N3O5/c1-4-33-24(29)21-19(15-28-13-12-16-8-5-6-9-17(16)14-28)26-25(30)27-22(21)18-10-7-11-20(31-2)23(18)32-3/h5-11,22H,4,12-15H2,1-3H3,(H2,26,27,30)/t22-/m1/s1

InChI Key

HXSYMRGCCAMSPU-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD14771679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.078

Distribution Coefficient, logD

3.078

Water Solubility, LogSw

-3.32

Polar Surface Area

75.794

Acid Dissociation Constant (pKa)

4.78

Base Dissociation Constant (pKb)

10.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

C561-2744 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C561-2744 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-2744?
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What is the minimum amount of C561-2744 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-2744
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-2744
  • 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 C561-2744 available by request