5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

C25H32N3O2S+ — CID 59900352

IUPAC5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)c[n+]1O
InChIInChI=1S/C25H31N3O2S/c1-20-14-15-22(19-28(20)30)17-23-18-26-25(27-24(23)29)31-16-10-5-3-2-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H-,26,27,29,30)/p+1
InChIKeyJATSWUFSBZBNCT-UHFFFAOYSA-O
MW438.62 g/mol
LogP4.87
Rot. Bonds12

About 5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 59900352) has the molecular formula C25H32N3O2S+ and a molecular weight of 438.62 g/mol. Its IUPAC name is 5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
PubChem CID59900352
Molecular FormulaC25H32N3O2S+
Molecular Weight438.62 g/mol
Exact Mass438.22
IUPAC Name5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)c[n+]1O
InChIInChI=1S/C25H31N3O2S/c1-20-14-15-22(19-28(20)30)17-23-18-26-25(27-24(23)29)31-16-10-5-3-2-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H-,26,27,29,30)/p+1
InChIKeyJATSWUFSBZBNCT-UHFFFAOYSA-O
XLogP4.87
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_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 5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (CID 59900352) is 5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)c[n+]1O.
What is the InChIKey of 5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is JATSWUFSBZBNCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31N3O2S/c1-20-14-15-22(19-28(20)30)17-23-18-26-25(27-24(23)29)31-16-10-5-3-2-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H-,26,27,29,30)/p+1.
What are the key properties of 5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 438.62 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 59900352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).