6279-5862 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(4-ethoxyphenyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

6279-5862 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(4-ethoxyphenyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
6279-5862 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(4-ethoxyphenyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 6279-5862
2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(4-ethoxyphenyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

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

6279-5862

Molecular Formula

C28H28ClN3O3S (C28 H28 ClN3 O3 S)

Compound Name

2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(4-ethoxyphenyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

IUPAC name

2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(4-ethoxyphenyl)-88-dimethyl-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CCOc1ccc(C(C(C(CC(C)(C)C2)=O)=C2N2)C(C(N3)=O)=C2N=C3SCc(cccc2)c2Cl)cc1

InChI

InChI=1S/C28H28ClN3O3S/c1-4-35-18-11-9-16(10-12-18)22-23-20(13-28(2,3)14-21(23)33)30-25-24(22)26(34)32-27(31-25)36-15-17-7-5-6-8-19(17)29/h5-12,22H,4,13-15H2,1-3H3,(H2,30,31,32,34)/t22-/m1/s1

InChI Key

COBZFNCIXXTLHW-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD04066267

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.07

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.195

Distribution Coefficient, logD

3.375

Water Solubility, LogSw

-5.84

Polar Surface Area

64.474

Acid Dissociation Constant (pKa)

5.59

Base Dissociation Constant (pKb)

-0.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.10

References: we are preparing a list of scientific research reports with 6279-5862 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6279-5862
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6279-5862
  • 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 6279-5862 available by request