Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

N-(2-(1H-tetrazol-5-yl)phenyl)-2-(trifluoromethyl)pyrimidin-4-amine

ID: ALA5265924

Max Phase: Preclinical

Molecular Formula: C12H8F3N7

Molecular Weight: 307.24

Associated Items:

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1nccc(Nc2ccccc2-c2nnn[nH]2)n1

Standard InChI:  InChI=1S/C12H8F3N7/c13-12(14,15)11-16-6-5-9(18-11)17-8-4-2-1-3-7(8)10-19-21-22-20-10/h1-6H,(H,16,17,18)(H,19,20,21,22)

Standard InChI Key:  PMMKPOYAVUXAHK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1541    2.5724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -0.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -2.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -2.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -2.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    2.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    1.7358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    2.9906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
  3 20  1  0
  2 21  1  0
  2 22  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5265924

    ---

Associated Targets(Human)

TAS2R14 Tchem Taste receptor type 2 member 14 (240 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 307.24Molecular Weight (Monoisotopic): 307.0793AlogP: 2.42#Rotatable Bonds: 3
Polar Surface Area: 92.27Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 4.22CX Basic pKa: 1.76CX LogP: 2.90CX LogD: 1.36
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.77Np Likeness Score: -1.85

References

1. Waterloo L, Hübner H, Fierro F, Pfeiffer T, Brox R, Löber S, Weikert D, Niv MY, Gmeiner P..  (2023)  Discovery of 2-Aminopyrimidines as Potent Agonists for the Bitter Taste Receptor TAS2R14.,  66  (5): [PMID:36847646] [10.1021/acs.jmedchem.2c01997]

Source