5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

C24H25FN4O2S — CID 4872000

IUPAC5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c([O-])c1/C=N/C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H25FN4O2S/c25-19-8-6-18(7-9-19)16-29-23(31)21(22(30)27-24(29)32)14-26-20-10-12-28(13-11-20)15-17-4-2-1-3-5-17/h1-9,14,20,31H,10-13,15-16H2,(H,27,30,32)/b26-14+
InChIKeyAOZVALUHQRTCHT-VULFUBBASA-N
MW452.56 g/mol
LogP1.83
Rot. Bonds6

About 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (PubChem CID 4872000) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
PubChem CID4872000
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c([O-])c1/C=N/C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H25FN4O2S/c25-19-8-6-18(7-9-19)16-29-23(31)21(22(30)27-24(29)32)14-26-20-10-12-28(13-11-20)15-17-4-2-1-3-5-17/h1-9,14,20,31H,10-13,15-16H2,(H,27,30,32)/b26-14+
InChIKeyAOZVALUHQRTCHT-VULFUBBASA-N
XLogP1.83
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (CID 4872000) is 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c([O-])c1/C=N/C1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is AOZVALUHQRTCHT-VULFUBBASA-N. The full InChI is InChI=1S/C24H25FN4O2S/c25-19-8-6-18(7-9-19)16-29-23(31)21(22(30)27-24(29)32)14-26-20-10-12-28(13-11-20)15-17-4-2-1-3-5-17/h1-9,14,20,31H,10-13,15-16H2,(H,27,30,32)/b26-14+.
What are the key properties of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 452.56 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[(4-fluorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 4872000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).