[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol

C37H27F3N6O4 — CID 158921405

About [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol

[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol (PubChem CID 158921405) has the molecular formula C37H27F3N6O4 and a molecular weight of 676.65 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol.

Molecular Properties

• Compound Name: [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol
• PubChem CID: 158921405
• Molecular Formula: C37H27F3N6O4
• Molecular Weight: 676.65 g/mol
• Exact Mass: 676.20
• IUPAC Name: [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol
• SMILES: CC#CC(O)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.COc1ccc(-c2ccc(C(=O)c3cncnc3)nc2)cc1
• InChI: InChI=1S/C20H14F3N3O2.C17H13N3O2/c1-2-9-19(27,16-11-24-13-25-12-16)18-8-5-15(10-26-18)14-3-6-17(7-4-14)28-20(21,22)23;1-22-15-5-2-12(3-6-15)13-4-7-16(20-10-13)17(21)14-8-18-11-19-9-14/h3-8,10-13,27H,1H3;2-11H,1H3
• InChIKey: JHWODCPQPUXVOR-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 133.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.65
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol?

The IUPAC name of [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol (CID 158921405) is [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol.

What is the SMILES notation for [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol?

The canonical SMILES for [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol is CC#CC(O)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.COc1ccc(-c2ccc(C(=O)c3cncnc3)nc2)cc1.

What is the InChIKey of [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol?

The InChIKey is JHWODCPQPUXVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2.C17H13N3O2/c1-2-9-19(27,16-11-24-13-25-12-16)18-8-5-15(10-26-18)14-3-6-17(7-4-14)28-20(21,22)23;1-22-15-5-2-12(3-6-15)13-4-7-16(20-10-13)17(21)14-8-18-11-19-9-14/h3-8,10-13,27H,1H3;2-11H,1H3.

What are the key properties of [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol?

[5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol has a molecular weight of 676.65 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-methoxyphenyl)-2-pyridinyl]-pyrimidin-5-ylmethanone;1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]but-2-yn-1-ol is sourced from PubChem (CID 158921405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).