The store will not work correctly when cookies are disabled.
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
Associated Targets(Human)
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: 307.24 | Molecular Weight (Monoisotopic): 307.0793 | AlogP: 2.42 | #Rotatable Bonds: 3 |
Polar Surface Area: 92.27 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 4.22 | CX Basic pKa: 1.76 | CX LogP: 2.90 | CX LogD: 1.36 |
Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np 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] |