7591-0931 Screening compound: 1-benzyl-7,7-dimethyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinazolin-5-one

7591-0931 Screening compound: 1-benzyl-7,7-dimethyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinazolin-5-one
7591-0931 Screening compound: 1-benzyl-7,7-dimethyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinazolin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0931
1-benzyl-7,7-dimethyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinazolin-5-one

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

7591-0931

Molecular Formula

C27H26F6N2O (C27 H26 F6 N2 O)

Compound Name

1-benzyl-7,7-dimethyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinazolin-5-one

IUPAC name

1-benzyl-77-dimethyl-2-(2-phenylethyl)-44-bis(trifluoromethyl)-145678-hexahydroquinazolin-5-one

SMILES

CC(C)(C1)CC(N(Cc2ccccc2)C(CCc2ccccc2)=NC2(C(F)(F)F)C(F)(F)F)=C2C1=O

InChI

InChI=1S/C27H26F6N2O/c1-24(2)15-20-23(21(36)16-24)25(26(28,29)30,27(31,32)33)34-22(14-13-18-9-5-3-6-10-18)35(20)17-19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3

InChI Key

KMKQHNQQTOTUIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14712879

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.51

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.852

Distribution Coefficient, logD

6.852

Water Solubility, LogSw

-5.78

Polar Surface Area

26.275

Acid Dissociation Constant (pKa)

22.09

Base Dissociation Constant (pKb)

2.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.70

7591-0931 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 7591-0931 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0931?
Check Price and Availability of 7591-0931, 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 7591-0931 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0931
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0931
  • 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 7591-0931 available by request