V006-0914 Screening compound: 4-tert-butyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-6-(4-nitrophenoxy)pyrimidine

V006-0914 Screening compound: 4-tert-butyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-6-(4-nitrophenoxy)pyrimidine
V006-0914 Screening compound: 4-tert-butyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-6-(4-nitrophenoxy)pyrimidine alternative view

Chemical Structure Depiction of ChemDiv screening compound V006-0914
4-tert-butyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-6-(4-nitrophenoxy)pyrimidine

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

V006-0914

Molecular Formula

C21H20ClN3O3S (C21 H20 ClN3 O3 S)

Compound Name

4-tert-butyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-6-(4-nitrophenoxy)pyrimidine

IUPAC name

4-tert-butyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-6-(4-nitrophenoxy)pyrimidine

SMILES

CC(C)(C)c1nc(SCc2cccc(Cl)c2)nc(Oc(cc2)ccc2[N+]([O-])=O)c1

InChI

InChI=1S/C21H20ClN3O3S/c1-21(2,3)18-12-19(28-17-9-7-16(8-10-17)25(26)27)24-20(23-18)29-13-14-5-4-6-15(22)11-14/h4-12H,13H2,1-3H3

InChI Key

DPMADYDHHSBUQA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19889547

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

429.93

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.816

Distribution Coefficient, logD

6.816

Water Solubility, LogSw

-6.44

Polar Surface Area

57.290

Acid Dissociation Constant (pKa)

21.62

Base Dissociation Constant (pKb)

1.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

V006-0914 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 V006-0914 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V006-0914?
Check Price and Availability of V006-0914, 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 V006-0914 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V006-0914
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V006-0914
  • 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 V006-0914 available by request