4,6-Bis(Pyridin-3-yl)pyrimidine

ID: ALA4743697

Cas Number: 942206-34-0

PubChem CID: 44784917

Max Phase: Preclinical

Molecular Formula: C14H10N4

Molecular Weight: 234.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cncc(-c2cc(-c3cccnc3)ncn2)c1

Standard InChI:  InChI=1S/C14H10N4/c1-3-11(8-15-5-1)13-7-14(18-10-17-13)12-4-2-6-16-9-12/h1-10H

Standard InChI Key:  LAGMCTSYMFAUQQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   11.2081   -1.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2070   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6247   -2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6219   -1.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0856   -2.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845   -3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7969   -3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015   -3.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3295   -2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3295   -3.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0370   -3.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7450   -3.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7411   -2.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0330   -2.3065    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
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743697

   4,6-Di(pyridin-3-yl)pyrimidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.26

Molecular Weight (Monoisotopic): 234.0905

AlogP: 2.60

#Rotatable Bonds: 2

Polar Surface Area: 51.56

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.57

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -1.00

References

1. Robinson WJ,Taylor AE,Lauga-Cami S,Weaver GW,Arroo RRJ,Kaiser M,Gul S,Kuzikov M,Ellinger B,Singh K,Schirmeister T,Botana A,Eurtivong C,Bhambra AS.  (2021)  The discovery of novel antitrypanosomal 4-phenyl-6-(pyridin-3-yl)pyrimidines.,  209  [PMID:33070078] [10.1016/j.ejmech.2020.112871]

Source

Source(1):

• Scientific Literature