S896-0106 Screening compound: 2-(4-methoxyphenyl)-N,N-dimethyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-amine

S896-0106 Screening compound: 2-(4-methoxyphenyl)-N,N-dimethyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-amine
S896-0106 Screening compound: 2-(4-methoxyphenyl)-N,N-dimethyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S896-0106
2-(4-methoxyphenyl)-N,N-dimethyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-amine

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

S896-0106

Molecular Formula

C17H21N3O2 (C17 H21 N3 O2)

Compound Name

2-(4-methoxyphenyl)-N,N-dimethyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-amine

IUPAC name

2-(4-methoxyphenyl)-NN-dimethyl-5H6H8H9H-oxepino[45-d]pyrimidin-4-amine

SMILES

CN(C)c1nc(-c(cc2)ccc2OC)nc2c1CCOCC2

InChI

InChI=1S/C17H21N3O2/c1-20(2)17-14-8-10-22-11-9-15(14)18-16(19-17)12-4-6-13(21-3)7-5-12/h4-7H,8-11H2,1-3H3

InChI Key

LQLZLXQCWAUJIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31957950

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

299.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.583

Distribution Coefficient, logD

3.134

Water Solubility, LogSw

-3.69

Polar Surface Area

38.481

Acid Dissociation Constant (pKa)

19.80

Base Dissociation Constant (pKb)

7.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.18

S896-0106 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

Cardiovascular Library (22201 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S896-0106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S896-0106?
Check Price and Availability of S896-0106, 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 S896-0106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S896-0106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S896-0106
  • 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 S896-0106 available by request