SID49671856

ID: ALA2144705

PubChem CID: 2822766

Max Phase: Preclinical

Molecular Formula: C14H14F3N3O3

Molecular Weight: 329.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(=O)cc(N)n(-c2ccc(OC(F)(F)F)cc2)c1=O

Standard InChI:  InChI=1S/C14H14F3N3O3/c1-2-7-19-12(21)8-11(18)20(13(19)22)9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8H,2,7,18H2,1H3

Standard InChI Key:  BZXDLIDFOJFXDW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -7.5240   -5.8643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -5.8571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4828   -6.4605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870   -5.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2 21  1  0
  3 21  1  0
  4 10  2  0
  5 17  1  0
  5 21  1  0
  6 13  2  0
  7 10  1  0
  7 11  1  0
  7 12  1  0
  8 10  1  0
  8 13  1  0
  8 20  1  0
  9 12  1  0
 11 15  2  0
 11 16  1  0
 12 14  2  0
 13 14  1  0
 15 18  1  0
 16 19  2  0
 17 18  2  0
 17 19  1  0
 20 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144705

   6-Amino-3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-dione

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: 329.28

Molecular Weight (Monoisotopic): 329.0987

AlogP: 1.89

#Rotatable Bonds: 4

Polar Surface Area: 79.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays