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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Related Compounds

1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 119099021
5-Phenyl-2-(4-pyridinyl)-4-[1-(2,3,6-trifluorobenzoyl)-3-piperidinyl]pyrimidine
CID 45242127
8-[3-(4,4-Difluoropiperidine-1-carbonyl)quinolin-8-yl]pyrido[1,2-a]pyrimidin-4-one
CID 154667236
6-[3-(4,4-Difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methyl-2,7-naphthyridin-1-one
CID 154667341
2-(4-Fluorophenyl)-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 16670503
2-(4-fluorophenyl)-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24732095
[(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
CID 26343730
4-[1-(3,4-Difluorobenzoyl)-4-piperidinyl]-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine
CID 42452082
3-((4-fluorophenyl)(4-(pyridin-2-yl)piperazin-1-yl)methyl)-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2(1H)-one
CID 54692698
2-(2-Fluorophenyl)-1-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 95849217
2-[1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881217
5,5-Bis(4-fluorophenyl)-2-pyridin-2-yl-3-[3-(4-pyridin-4-ylpiperidin-1-yl)propyl]imidazol-4-one
CID 10484551

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).