5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine

C22H22ClF3N4O2 — CID 129167325

About 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine

5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine (PubChem CID 129167325) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine.

Molecular Properties

• Compound Name: 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine
• PubChem CID: 129167325
• Molecular Formula: C22H22ClF3N4O2
• Molecular Weight: 466.89 g/mol
• Exact Mass: 466.14
• IUPAC Name: 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine
• SMILES: COc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2-c2cc(C(F)(F)F)cnc2Cl)nc1
• InChI: InChI=1S/C22H22ClF3N4O2/c1-12(13(2)19-6-5-16(31-4)9-28-19)11-32-21-18(10-27-14(3)30-21)17-7-15(22(24,25)26)8-29-20(17)23/h5-10,12-13H,11H2,1-4H3/t12-,13+/m1/s1
• InChIKey: BIBVXWXEUWEMNH-OLZOCXBDSA-N
• XLogP: 5.74
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.89
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine?

The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine (CID 129167325) is 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine.

What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine?

The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine is COc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2-c2cc(C(F)(F)F)cnc2Cl)nc1.

What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine?

The InChIKey is BIBVXWXEUWEMNH-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c1-12(13(2)19-6-5-16(31-4)9-28-19)11-32-21-18(10-27-14(3)30-21)17-7-15(22(24,25)26)8-29-20(17)23/h5-10,12-13H,11H2,1-4H3/t12-,13+/m1/s1.

What are the key properties of 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine?

5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine has a molecular weight of 466.89 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine is sourced from PubChem (CID 129167325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).