6,6'-dimethyl-2,2'-bipyridine

ID: ALA2205806

Cas Number: 4411-80-7

PubChem CID: 20445

Product Number: D119893, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H12N2

Molecular Weight: 184.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2cccc(C)n2)n1

Standard InChI:  InChI=1S/C12H12N2/c1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12/h3-8H,1-2H3

Standard InChI Key:  OHJPGUSXUGHOGE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.2296   -2.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389   -1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235   -1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989   -1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093   -2.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639   -1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8802   -2.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6956   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710   -1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -3.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1228   -3.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  9 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2205806

   6,6′-Dimethyl-2,2′-dipyridyl

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 184.24

Molecular Weight (Monoisotopic): 184.1000

AlogP: 2.76

#Rotatable Bonds: 1

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.02

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: -0.89

References

1. Thiele S, Malmgaard-Clausen M, Engel-Andreasen J, Steen A, Rummel PC, Nielsen MC, Gloriam DE, Frimurer TM, Ulven T, Rosenkilde MM..  (2012)  Modulation in selectivity and allosteric properties of small-molecule ligands for CC-chemokine receptors.,  55  (18): [PMID:22957890] [10.1021/jm301121j]

Source

Source(1):

• Scientific Literature