V011-5054 Screening compound: ethyl 1-methyl-6-{[4-(methylsulfanyl)phenoxy]methyl}-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

V011-5054 Screening compound: ethyl 1-methyl-6-{[4-(methylsulfanyl)phenoxy]methyl}-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
V011-5054 Screening compound: ethyl 1-methyl-6-{[4-(methylsulfanyl)phenoxy]methyl}-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V011-5054
ethyl 1-methyl-6-{[4-(methylsulfanyl)phenoxy]methyl}-2-oxo-4-(3-phenoxyphenyl)-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

V011-5054

Molecular Formula

C28H28N2O5S (C28 H28 N2 O5 S)

Compound Name

ethyl 1-methyl-6-{[4-(methylsulfanyl)phenoxy]methyl}-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

ethyl 1-methyl-6-{[4-(methylsulfanyl)phenoxy]methyl}-2-oxo-4-(3-phenoxyphenyl)-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c1cc(Oc2ccccc2)ccc1)N1)=C(COc(cc2)ccc2SC)N(C)C1=O)=O

InChI

InChI=1S/C28H28N2O5S/c1-4-33-27(31)25-24(18-34-20-13-15-23(36-3)16-14-20)30(2)28(32)29-26(25)19-9-8-12-22(17-19)35-21-10-6-5-7-11-21/h5-17,26H,4,18H2,1-3H3,(H,29,32)/t26-/m1/s1

InChI Key

ABLMJZPVVHNFHG-AREMUKBSSA-N

MDL Number (MFCD)

MFCD19834506

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.797

Distribution Coefficient, logD

5.795

Water Solubility, LogSw

-5.50

Polar Surface Area

62.765

Acid Dissociation Constant (pKa)

9.80

Base Dissociation Constant (pKb)

-4.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

V011-5054 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V011-5054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V011-5054?
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What is the minimum amount of V011-5054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V011-5054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V011-5054
  • 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 V011-5054 available by request