2-(3,4-Dimethoxyphenyl)pyrimidine

ID: ALA4483555

PubChem CID: 91619621

Max Phase: Preclinical

Molecular Formula: C12H12N2O2

Molecular Weight: 216.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ncccn2)cc1OC

Standard InChI:  InChI=1S/C12H12N2O2/c1-15-10-5-4-9(8-11(10)16-2)12-13-6-3-7-14-12/h3-8H,1-2H3

Standard InChI Key:  WAYGUSKZQYHRBK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   20.6801   -9.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6790  -10.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3870  -11.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0967  -10.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0939   -9.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3852   -9.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8000   -9.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5065   -9.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2122   -9.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2096   -8.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4954   -8.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7926   -8.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9709  -11.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2636  -10.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9723   -9.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2647   -9.8603    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
  5  7  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 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483555

   2-(3,4-Dimethoxyphenyl)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: 216.24

Molecular Weight (Monoisotopic): 216.0899

AlogP: 2.16

#Rotatable Bonds: 3

Polar Surface Area: 44.24

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.79

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -0.97

References

1. Martín-Beltrán C, Sánchez-Peris M, Conesa-Milián L, Falomir E, Murga J, Carda M, Marco JA..  (2019)  Arylpyridines, arylpyrimidines and related compounds as potential modulator agents of the VEGF, hTERT and c-Myc oncogenes.,  27  (5): [PMID:30733086] [10.1016/j.bmc.2019.01.039]

Source

Source(1):

• Scientific Literature