N2,N4-bis(3-(trifluoromethoxy)phenyl)pyrimidine-2,4-diamine

ID: ALA5176406

PubChem CID: 168272120

Max Phase: Preclinical

Molecular Formula: C18H12F6N4O2

Molecular Weight: 430.31

Names and Identifiers

Canonical SMILES:  FC(F)(F)Oc1cccc(Nc2ccnc(Nc3cccc(OC(F)(F)F)c3)n2)c1

Standard InChI:  InChI=1S/C18H12F6N4O2/c19-17(20,21)29-13-5-1-3-11(9-13)26-15-7-8-25-16(28-15)27-12-4-2-6-14(10-12)30-18(22,23)24/h1-10H,(H2,25,26,27,28)

Standard InChI Key:  OIFMJZQFMOEALB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.0740   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    2.4217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    2.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    3.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    4.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    3.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    2.4239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    3.5511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    3.5511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -3.7682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -4.0702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -3.1420    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 20 19  2  0
 15 20  1  0
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 22 23  1  0
 22 24  1  0
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  6 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5176406

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 430.31

Molecular Weight (Monoisotopic): 430.0864

AlogP: 5.76

#Rotatable Bonds: 6

Polar Surface Area: 68.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.93

CX Basic pKa: 4.43

CX LogP: 7.07

CX LogD: 7.06

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.15

References

1. De S, Aamna B, Sahu R, Parida S, Behera SK, Dan AK..  (2022)  Seeking heterocyclic scaffolds as antivirals against dengue virus.,  240  [PMID:35816877] [10.1016/j.ejmech.2022.114576]

Source

Source(1):

• Scientific Literature