4099-6516 Screening compound: 2-(methylsulfanyl)ethyl 4-(2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

4099-6516 Screening compound: 2-(methylsulfanyl)ethyl 4-(2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
4099-6516 Screening compound: 2-(methylsulfanyl)ethyl 4-(2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6516
2-(methylsulfanyl)ethyl 4-(2H-1,3-benzodioxol-5-yl)-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

4099-6516

Molecular Formula

C16H18N2O5S (C16 H18 N2 O5 S)

Compound Name

2-(methylsulfanyl)ethyl 4-(2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

2-(methylsulfanyl)ethyl 4-(2H-13-benzodioxol-5-yl)-6-methyl-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CC(NC(NC1c(cc2)cc3c2OCO3)=O)=C1C(OCCSC)=O

InChI

InChI=1S/C16H18N2O5S/c1-9-13(15(19)21-5-6-24-2)14(18-16(20)17-9)10-3-4-11-12(7-10)23-8-22-11/h3-4,7,14H,5-6,8H2,1-2H3,(H2,17,18,20)/t14-/m0/s1

InChI Key

UFCXGCJLXVFGDT-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD01192907

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.669

Distribution Coefficient, logD

1.519

Water Solubility, LogSw

-2.46

Polar Surface Area

73.855

Acid Dissociation Constant (pKa)

7.78

Base Dissociation Constant (pKb)

-4.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

4099-6516 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Dark Chemical Matter Library (18430 compounds)

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Structure:
  • Pool
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4099-6516 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6516?
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What is the minimum amount of 4099-6516 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6516
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6516
  • 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 4099-6516 available by request