N2-benzyl-N4,N4,6-trimethylpyrimidine-2,4-diamine

ID: ALA4245858

PubChem CID: 932238

Max Phase: Preclinical

Molecular Formula: C14H18N4

Molecular Weight: 242.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N(C)C)nc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C14H18N4/c1-11-9-13(18(2)3)17-14(16-11)15-10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,15,16,17)

Standard InChI Key:  QSQNUZAOYPOYHQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   35.7321   -8.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7310   -9.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4390   -9.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1487   -9.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1459   -8.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4372   -8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8570   -9.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.5641   -9.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4348   -7.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1413   -6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7259   -6.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0230   -9.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2725   -9.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2691  -10.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9766  -10.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6847  -10.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6808   -9.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9727   -9.2650    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
  4  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  2 12  1  0
  8 13  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
M  END

Alternative Forms

1. Parent:

   

   ALA4245858

   2-N-benzyl-4-N,4-N,6-trimethylpyrimidine-2,4-diamine

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: 242.33

Molecular Weight (Monoisotopic): 242.1531

AlogP: 2.46

#Rotatable Bonds: 4

Polar Surface Area: 41.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.85

CX LogP: 2.76

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.66

References

1. Thomas MG, De Rycker M, Cotillo Torrejon I, Thomas J, Riley J, Spinks D, Read KD, Miles TJ, Gilbert IH, Wyatt PG..  (2018)  2,4-Diamino-6-methylpyrimidines for the potential treatment of Chagas' disease.,  28  (18): [PMID:30104093] [10.1016/j.bmcl.2018.08.005]

Source

Source(1):

• Scientific Literature