3-[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

C30H20F2N5O2+ — CID 59623683

IUPAC3-[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
SMILESO=c1c(-c2cccc(-c3ccc(F)nc3)c2)c(O)[n+](Cc2ccc(-c3ccc(F)nc3)nc2)c2ccccn12
InChIInChI=1S/C30H19F2N5O2/c31-25-11-8-22(16-34-25)20-4-3-5-21(14-20)28-29(38)36-13-2-1-6-27(36)37(30(28)39)18-19-7-10-24(33-15-19)23-9-12-26(32)35-17-23/h1-17H,18H2/p+1
InChIKeyPLZOOMRJDGCRSV-UHFFFAOYSA-O
MW520.52 g/mol
LogP4.81
Rot. Bonds5

About 3-[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-[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 59623683) has the molecular formula C30H20F2N5O2+ and a molecular weight of 520.52 g/mol. Its IUPAC name is 3-[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 Name3-[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 CID59623683
Molecular FormulaC30H20F2N5O2+
Molecular Weight520.52 g/mol
Exact Mass520.16
IUPAC Name3-[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
SMILESO=c1c(-c2cccc(-c3ccc(F)nc3)c2)c(O)[n+](Cc2ccc(-c3ccc(F)nc3)nc2)c2ccccn12
InChIInChI=1S/C30H19F2N5O2/c31-25-11-8-22(16-34-25)20-4-3-5-21(14-20)28-29(38)36-13-2-1-6-27(36)37(30(28)39)18-19-7-10-24(33-15-19)23-9-12-26(32)35-17-23/h1-17H,18H2/p+1
InChIKeyPLZOOMRJDGCRSV-UHFFFAOYSA-O
XLogP4.81
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[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-[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 59623683) is 3-[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-[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-[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(-c2cccc(-c3ccc(F)nc3)c2)c(O)[n+](Cc2ccc(-c3ccc(F)nc3)nc2)c2ccccn12.
What is the InChIKey of 3-[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 PLZOOMRJDGCRSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H19F2N5O2/c31-25-11-8-22(16-34-25)20-4-3-5-21(14-20)28-29(38)36-13-2-1-6-27(36)37(30(28)39)18-19-7-10-24(33-15-19)23-9-12-26(32)35-17-23/h1-17H,18H2/p+1.
What are the key properties of 3-[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-[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 520.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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 59623683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).