6279-5832 Screening compound: 2-(ethylsulfanyl)-8,8-dimethyl-5-(3-nitrophenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

6279-5832 Screening compound: 2-(ethylsulfanyl)-8,8-dimethyl-5-(3-nitrophenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
6279-5832 Screening compound: 2-(ethylsulfanyl)-8,8-dimethyl-5-(3-nitrophenyl)-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 6279-5832
2-(ethylsulfanyl)-8,8-dimethyl-5-(3-nitrophenyl)-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

6279-5832

Molecular Formula

C21H22N4O4S (C21 H22 N4 O4 S)

Compound Name

2-(ethylsulfanyl)-8,8-dimethyl-5-(3-nitrophenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

IUPAC name

2-(ethylsulfanyl)-88-dimethyl-5-(3-nitrophenyl)-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CCSC(N1)=NC(NC(CC(C)(C)C2)=C(C3c4cc([N+]([O-])=O)ccc4)C2=O)=C3C1=O

InChI

InChI=1S/C21H22N4O4S/c1-4-30-20-23-18-17(19(27)24-20)15(11-6-5-7-12(8-11)25(28)29)16-13(22-18)9-21(2,3)10-14(16)26/h5-8,15H,4,9-10H2,1-3H3,(H2,22,23,24,27)/t15-/m1/s1

InChI Key

QUHMXDKIXGJJAV-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD04066265

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.083

Distribution Coefficient, logD

1.009

Water Solubility, LogSw

-3.46

Polar Surface Area

91.004

Acid Dissociation Constant (pKa)

5.33

Base Dissociation Constant (pKb)

-0.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

References: we are preparing a list of scientific research reports with 6279-5832 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6279-5832?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6279-5832
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6279-5832
  • 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 6279-5832 available by request