C653-0125 Screening compound: ethyl 6-[(3,4-dimethylbenzenesulfonyl)methyl]-4-(3-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C653-0125 Screening compound: ethyl 6-[(3,4-dimethylbenzenesulfonyl)methyl]-4-(3-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
C653-0125 Screening compound: ethyl 6-[(3,4-dimethylbenzenesulfonyl)methyl]-4-(3-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C653-0125
ethyl 6-[(3,4-dimethylbenzenesulfonyl)methyl]-4-(3-fluorophenyl)-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

C653-0125

Molecular Formula

C22H23FN2O5S (C22 H23 FN2 O5 S)

Compound Name

ethyl 6-[(3,4-dimethylbenzenesulfonyl)methyl]-4-(3-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

ethyl 6-[(34-dimethylbenzenesulfonyl)methyl]-4-(3-fluorophenyl)-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c1cc(F)ccc1)N1)=C(CS(c2cc(C)c(C)cc2)(=O)=O)NC1=O)=O

InChI

InChI=1S/C22H23FN2O5S/c1-4-30-21(26)19-18(12-31(28,29)17-9-8-13(2)14(3)10-17)24-22(27)25-20(19)15-6-5-7-16(23)11-15/h5-11,20H,4,12H2,1-3H3,(H2,24,25,27)/t20-/m1/s1

InChI Key

BIWMVKXTXWCEQQ-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD14779550

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.473

Distribution Coefficient, logD

3.047

Water Solubility, LogSw

-3.69

Polar Surface Area

85.817

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

-6.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

C653-0125 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiviral Library (67538 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C653-0125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C653-0125?
Check Price and Availability of C653-0125, 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 C653-0125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C653-0125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C653-0125
  • 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 C653-0125 available by request