3999-6431 Screening compound: 2-(methylsulfanyl)ethyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

3999-6431 Screening compound: 2-(methylsulfanyl)ethyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
3999-6431 Screening compound: 2-(methylsulfanyl)ethyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3999-6431
2-(methylsulfanyl)ethyl 4-[4-(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

3999-6431

Molecular Formula

C22H24N2O4S (C22 H24 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CC(NC(NC1c(cc2)ccc2OCc2ccccc2)=O)=C1C(OCCSC)=O

InChI

InChI=1S/C22H24N2O4S/c1-15-19(21(25)27-12-13-29-2)20(24-22(26)23-15)17-8-10-18(11-9-17)28-14-16-6-4-3-5-7-16/h3-11,20H,12-14H2,1-2H3,(H2,23,24,26)/t20-/m0/s1

InChI Key

VHASMCJGKPHFGN-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01192570

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.024

Distribution Coefficient, logD

2.874

Water Solubility, LogSw

-3.39

Polar Surface Area

63.967

Acid Dissociation Constant (pKa)

7.78

Base Dissociation Constant (pKb)

-4.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

3999-6431 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 3999-6431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3999-6431?
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What is the minimum amount of 3999-6431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3999-6431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3999-6431
  • 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 3999-6431 available by request