5224-1646 Screening compound: ethyl 6-(4-tert-butylphenyl)-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

5224-1646 Screening compound: ethyl 6-(4-tert-butylphenyl)-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
5224-1646 Screening compound: ethyl 6-(4-tert-butylphenyl)-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5224-1646
ethyl 6-(4-tert-butylphenyl)-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-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

5224-1646

Molecular Formula

C21H26N2O3S (C21 H26 N2 O3 S)

Compound Name

ethyl 6-(4-tert-butylphenyl)-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

IUPAC name

ethyl 6-(4-tert-butylphenyl)-8-methyl-4-oxo-2H3H4H6H-pyrimido[21-b][13]thiazine-7-carboxylate

SMILES

CCOC(C(C(c1ccc(C(C)(C)C)cc1)N12)=C(C)N=C1SCCC2=O)=O

InChI

InChI=1S/C21H26N2O3S/c1-6-26-19(25)17-13(2)22-20-23(16(24)11-12-27-20)18(17)14-7-9-15(10-8-14)21(3,4)5/h7-10,18H,6,11-12H2,1-5H3/t18-/m1/s1

InChI Key

IYJWCEOAGCAXJM-GOSISDBHSA-N

MDL Number (MFCD)

MFCD01458885

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.359

Distribution Coefficient, logD

2.919

Water Solubility, LogSw

-4.14

Polar Surface Area

45.931

Acid Dissociation Constant (pKa)

22.13

Base Dissociation Constant (pKb)

8.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.60

5224-1646 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 5224-1646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5224-1646?
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What is the minimum amount of 5224-1646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5224-1646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5224-1646
  • 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 5224-1646 available by request