8012-5189 Screening compound: N4-tert-butyl-N6-[4-(chlorodifluoromethoxy)phenyl]-N2,N2-dimethyl-1,3,5-triazine-2,4,6-triamine

8012-5189 Screening compound: N4-tert-butyl-N6-[4-(chlorodifluoromethoxy)phenyl]-N2,N2-dimethyl-1,3,5-triazine-2,4,6-triamine
8012-5189 Screening compound: N4-tert-butyl-N6-[4-(chlorodifluoromethoxy)phenyl]-N2,N2-dimethyl-1,3,5-triazine-2,4,6-triamine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5189
N4-tert-butyl-N6-[4-(chlorodifluoromethoxy)phenyl]-N2,N2-dimethyl-1,3,5-triazine-2,4,6-triamine

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

8012-5189

Molecular Formula

C16H21ClF2N6O (C16 H21 ClF2 N6 O)

Compound Name

N4-tert-butyl-N6-[4-(chlorodifluoromethoxy)phenyl]-N2,N2-dimethyl-1,3,5-triazine-2,4,6-triamine

IUPAC name

N4-tert-butyl-N6-[4-(chlorodifluoromethoxy)phenyl]-N2N2-dimethyl-135-triazine-246-triamine

SMILES

CC(C)(C)Nc1nc(Nc(cc2)ccc2OC(F)(F)Cl)nc(N(C)C)n1

InChI

InChI=1S/C16H21ClF2N6O/c1-15(2,3)24-13-21-12(22-14(23-13)25(4)5)20-10-6-8-11(9-7-10)26-16(17,18)19/h6-9H,1-5H3,(H2,20,21,22,23,24)

InChI Key

RNNHDTZPGKZJTJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036295

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.83

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.674

Distribution Coefficient, logD

5.554

Water Solubility, LogSw

-6.04

Polar Surface Area

58.845

Acid Dissociation Constant (pKa)

16.38

Base Dissociation Constant (pKb)

6.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.80

8012-5189 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 8012-5189 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5189?
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What is the minimum amount of 8012-5189 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5189
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5189
  • 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 8012-5189 available by request