2-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine

ID: ALA4878867

PubChem CID: 164626903

Max Phase: Preclinical

Molecular Formula: C14H17N3O3

Molecular Weight: 275.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2ccnc(C)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C14H17N3O3/c1-9-15-6-5-13(16-9)17-10-7-11(18-2)14(20-4)12(8-10)19-3/h5-8H,1-4H3,(H,15,16,17)

Standard InChI Key:  PDJOOWDEWPFMSZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.0915  -30.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0897  -28.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051  -29.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059  -29.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767  -29.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3790  -29.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0862  -27.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988  -27.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5146  -27.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2268  -27.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2237  -26.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5025  -26.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7932  -26.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359  -26.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6527  -26.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960  -25.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2073  -24.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9429  -27.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6557  -27.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5215  -30.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  4  2  0
  3  2  2  0
  2  6  1  0
  3  4  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 10 18  1  0
 18 19  1  0
  4 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878867

   ---

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: 275.31

Molecular Weight (Monoisotopic): 275.1270

AlogP: 2.55

#Rotatable Bonds: 5

Polar Surface Area: 65.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.59

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -0.91

References

1. Ren Y, Ruan Y, Cheng B, Li L, Liu J, Fang Y, Chen J..  (2021)  Design, synthesis and biological evaluation of novel acridine and quinoline derivatives as tubulin polymerization inhibitors with anticancer activities.,  46  [PMID:34455231] [10.1016/j.bmc.2021.116376]

Source

Source(1):

• Scientific Literature