4-(2-Methoxyphenyl)-6-(pyridin-2-yl)pyrimidin-2-amine

ID: ALA4740462

PubChem CID: 148096386

Max Phase: Preclinical

Molecular Formula: C16H13N3O

Molecular Weight: 263.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cc(-c2ccccn2)ncn1

Standard InChI:  InChI=1S/C16H13N3O/c1-20-16-8-3-2-6-12(16)14-10-15(19-11-18-14)13-7-4-5-9-17-13/h2-11H,1H3

Standard InChI Key:  FOSIDLSNFDBQPZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   18.9591  -22.6213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9579  -23.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6660  -23.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3756  -23.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3728  -22.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6642  -22.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2518  -23.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5441  -23.4383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8366  -23.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8355  -24.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5478  -25.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2525  -24.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0805  -23.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0804  -24.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7879  -25.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4960  -24.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4921  -23.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7840  -23.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7804  -22.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4864  -22.2091    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
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740462

   ---

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: 263.30

Molecular Weight (Monoisotopic): 263.1059

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 47.90

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.84

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -0.80

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