7834-0064 Screening compound: 7-phenyl-1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-pyrimido[4,5-d][1,3]diazin-4-one

7834-0064 Screening compound: 7-phenyl-1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-pyrimido[4,5-d][1,3]diazin-4-one
7834-0064 Screening compound: 7-phenyl-1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-pyrimido[4,5-d][1,3]diazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 7834-0064
7-phenyl-1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-pyrimido[4,5-d][1,3]diazin-4-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

7834-0064

Molecular Formula

C22H16F6N4OS (C22 H16 F6 N4 OS)

Compound Name

7-phenyl-1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-pyrimido[4,5-d][1,3]diazin-4-one

IUPAC name

7-phenyl-1-(2-phenylethyl)-2-sulfanylidene-55-bis(trifluoromethyl)-1H2H3H4H5H8H-pyrimido[45-d][13]diazin-4-one

SMILES

O=C(C(C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N1)=C1N1CCc2ccccc2)NC1=S

InChI

InChI=1S/C22H16F6N4OS/c23-21(24,25)20(22(26,27)28)15-17(29-16(31-20)14-9-5-2-6-10-14)32(19(34)30-18(15)33)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,29,31)(H,30,33,34)

InChI Key

HAXPFOQGWJLGBU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06177122

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.964

Distribution Coefficient, logD

4.963

Water Solubility, LogSw

-4.85

Polar Surface Area

49.155

Acid Dissociation Constant (pKa)

8.03

Base Dissociation Constant (pKb)

3.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

7834-0064 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 7834-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7834-0064?
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What is the minimum amount of 7834-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7834-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7834-0064
  • 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 7834-0064 available by request