C653-0454 Screening compound: methyl 4-(4-ethoxyphenyl)-2-oxo-6-[(2,4,6-trimethylbenzenesulfonyl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C653-0454 Screening compound: methyl 4-(4-ethoxyphenyl)-2-oxo-6-[(2,4,6-trimethylbenzenesulfonyl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
C653-0454 Screening compound: methyl 4-(4-ethoxyphenyl)-2-oxo-6-[(2,4,6-trimethylbenzenesulfonyl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C653-0454
methyl 4-(4-ethoxyphenyl)-2-oxo-6-[(2,4,6-trimethylbenzenesulfonyl)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

C653-0454

Molecular Formula

C24H28N2O6S (C24 H28 N2 O6 S)

Compound Name

methyl 4-(4-ethoxyphenyl)-2-oxo-6-[(2,4,6-trimethylbenzenesulfonyl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

methyl 4-(4-ethoxyphenyl)-2-oxo-6-[(246-trimethylbenzenesulfonyl)methyl]-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOc1ccc(C(C(C(OC)=O)=C(CS(c2c(C)cc(C)cc2C)(=O)=O)N2)NC2=O)cc1

InChI

InChI=1S/C24H28N2O6S/c1-6-32-18-9-7-17(8-10-18)21-20(23(27)31-5)19(25-24(28)26-21)13-33(29,30)22-15(3)11-14(2)12-16(22)4/h7-12,21H,6,13H2,1-5H3,(H2,25,26,28)/t21-/m1/s1

InChI Key

LCCABODIGNETJN-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD14779608

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.709

Distribution Coefficient, logD

3.283

Water Solubility, LogSw

-3.86

Polar Surface Area

93.361

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

-7.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

C653-0454 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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 C653-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C653-0454?
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What is the minimum amount of C653-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C653-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C653-0454
  • 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 C653-0454 available by request