8016-9594 Screening compound: [4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a][1,3]benzimidazol-3-yl](phenyl)methanone

8016-9594 Screening compound: [4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a][1,3]benzimidazol-3-yl](phenyl)methanone
8016-9594 Screening compound: [4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a][1,3]benzimidazol-3-yl](phenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9594
[4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a][1,3]benzimidazol-3-yl](phenyl)methanone

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

8016-9594

Molecular Formula

C28H27N3O3 (C28 H27 N3 O3)

Compound Name

[4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a][1,3]benzimidazol-3-yl](phenyl)methanone

IUPAC name

12-benzoyl-13-(34-diethoxyphenyl)-11-methyl-1810-triazatricyclo[7.4.0.0^{27}]trideca-246811-pentaene

SMILES

CCOc(ccc(C(C(C(c1ccccc1)=O)=C(C)N1)n2c1nc1c2cccc1)c1)c1OCC

InChI

InChI=1S/C28H27N3O3/c1-4-33-23-16-15-20(17-24(23)34-5-2)26-25(27(32)19-11-7-6-8-12-19)18(3)29-28-30-21-13-9-10-14-22(21)31(26)28/h6-17,26H,4-5H2,1-3H3,(H,29,30)/t26-/m0/s1

InChI Key

YKLYWBNHWWKNNJ-SANMLTNESA-N

MDL Number (MFCD)

MFCD05860592

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.379

Distribution Coefficient, logD

5.379

Water Solubility, LogSw

-5.40

Polar Surface Area

51.922

Acid Dissociation Constant (pKa)

11.26

Base Dissociation Constant (pKb)

-0.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

References: we are preparing a list of scientific research reports with 8016-9594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9594?
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What is the minimum amount of 8016-9594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9594
  • 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 8016-9594 available by request