6809-0108 Screening compound: ethyl 2-[(1,3-benzoxazol-2-yl)amino]-4-methyl-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidine-5-carboxylate

6809-0108 Screening compound: ethyl 2-[(1,3-benzoxazol-2-yl)amino]-4-methyl-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidine-5-carboxylate
6809-0108 Screening compound: ethyl 2-[(1,3-benzoxazol-2-yl)amino]-4-methyl-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6809-0108
ethyl 2-[(1,3-benzoxazol-2-yl)amino]-4-methyl-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidine-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

6809-0108

Molecular Formula

C23H22N4O3S (C23 H22 N4 O3 S)

Compound Name

ethyl 2-[(1,3-benzoxazol-2-yl)amino]-4-methyl-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidine-5-carboxylate

IUPAC name

ethyl 2-[(13-benzoxazol-2-yl)amino]-4-methyl-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidine-5-carboxylate

SMILES

CCOC(c1c(C)nc(Nc2nc(cccc3)c3o2)nc1CSc1ccc(C)cc1)=O

InChI

InChI=1S/C23H22N4O3S/c1-4-29-21(28)20-15(3)24-22(27-23-26-17-7-5-6-8-19(17)30-23)25-18(20)13-31-16-11-9-14(2)10-12-16/h5-12H,4,13H2,1-3H3,(H,24,25,26,27)

InChI Key

XANPQIRIUQISBR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04189428

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.801

Distribution Coefficient, logD

5.770

Water Solubility, LogSw

-5.58

Polar Surface Area

69.576

Acid Dissociation Constant (pKa)

14.95

Base Dissociation Constant (pKb)

6.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

6809-0108 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 6809-0108 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6809-0108?
Check Price and Availability of 6809-0108, 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 6809-0108 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6809-0108
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6809-0108
  • 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 6809-0108 available by request