3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

C30H19F3N5O2+ — CID 59623673

About 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 59623673) has the molecular formula C30H19F3N5O2+ and a molecular weight of 538.51 g/mol. Its IUPAC name is 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 59623673
• Molecular Formula: C30H19F3N5O2+
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.15
• IUPAC Name: 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: O=c1c(-c2ccc(F)c(-c3ccc(F)nc3)c2)c(O)[n+](Cc2ccc(-c3ccc(F)nc3)nc2)c2ccccn12
• InChI: InChI=1S/C30H18F3N5O2/c31-23-8-5-19(13-22(23)20-6-10-25(32)35-15-20)28-29(39)37-12-2-1-3-27(37)38(30(28)40)17-18-4-9-24(34-14-18)21-7-11-26(33)36-16-21/h1-16H,17H2/p+1
• InChIKey: UMJSSHKSZFMVBI-UHFFFAOYSA-O
• XLogP: 4.94
• TPSA: 84.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 59623673) is 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2ccc(F)c(-c3ccc(F)nc3)c2)c(O)[n+](Cc2ccc(-c3ccc(F)nc3)nc2)c2ccccn12.

What is the InChIKey of 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is UMJSSHKSZFMVBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H18F3N5O2/c31-23-8-5-19(13-22(23)20-6-10-25(32)35-15-20)28-29(39)37-12-2-1-3-27(37)38(30(28)40)17-18-4-9-24(34-14-18)21-7-11-26(33)36-16-21/h1-16H,17H2/p+1.

What are the key properties of 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 538.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 59623673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).