2191-2712 Screening compound: cyclooctyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

2191-2712 Screening compound: cyclooctyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2191-2712 Screening compound: cyclooctyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2191-2712
cyclooctyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-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

2191-2712

Molecular Formula

C27H32N2O4 (C27 H32 N2 O4)

Compound Name

cyclooctyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

cyclooctyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CC(NC(NC1c(cccc2)c2OCc2ccccc2)=O)=C1C(OC1CCCCCCC1)=O

InChI

InChI=1S/C27H32N2O4/c1-19-24(26(30)33-21-14-8-3-2-4-9-15-21)25(29-27(31)28-19)22-16-10-11-17-23(22)32-18-20-12-6-5-7-13-20/h5-7,10-13,16-17,21,25H,2-4,8-9,14-15,18H2,1H3,(H2,28,29,31)/t25-/m1/s1

InChI Key

DGQZXZWNTVVIED-RUZDIDTESA-N

MDL Number (MFCD)

MFCD01192919

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.931

Distribution Coefficient, logD

5.781

Water Solubility, LogSw

-5.51

Polar Surface Area

63.421

Acid Dissociation Constant (pKa)

7.78

Base Dissociation Constant (pKb)

-4.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.70

2191-2712 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 2191-2712 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2191-2712?
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What is the minimum amount of 2191-2712 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2191-2712
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2191-2712
  • 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 2191-2712 available by request