C130-0041 Screening compound: 1,3,3-trimethyl-6-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-6-azabicyclo[3.2.1]octane

C130-0041 Screening compound: 1,3,3-trimethyl-6-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-6-azabicyclo[3.2.1]octane
C130-0041 Screening compound: 1,3,3-trimethyl-6-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-6-azabicyclo[3.2.1]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound C130-0041
1,3,3-trimethyl-6-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-6-azabicyclo[3.2.1]octane

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

C130-0041

Molecular Formula

C21H24F3N3 (C21 H24 F3 N3)

Compound Name

1,3,3-trimethyl-6-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-6-azabicyclo[3.2.1]octane

IUPAC name

133-trimethyl-6-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-6-azabicyclo[3.2.1]octane

SMILES

CC(C1)(C2)CC(C)(C)CC1N2c1nc(-c2ccccc2)cc(C(F)(F)F)n1

InChI

InChI=1S/C21H24F3N3/c1-19(2)10-15-11-20(3,12-19)13-27(15)18-25-16(14-7-5-4-6-8-14)9-17(26-18)21(22,23)24/h4-9,15H,10-13H2,1-3H3

InChI Key

SEKNINHWSQVEEJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164265

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.44

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.031

Distribution Coefficient, logD

6.031

Water Solubility, LogSw

-5.81

Polar Surface Area

20.603

Acid Dissociation Constant (pKa)

16.66

Base Dissociation Constant (pKb)

2.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.40

C130-0041 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C130-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C130-0041?
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What is the minimum amount of C130-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C130-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C130-0041
  • 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 C130-0041 available by request