3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate

C20H25FN4O2S — CID 4872944

IUPAC3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c([O-])c1/C=N/CCC[NH+]1CCCCC1
InChIInChI=1S/C20H25FN4O2S/c21-16-7-5-15(6-8-16)14-25-19(27)17(18(26)23-20(25)28)13-22-9-4-12-24-10-2-1-3-11-24/h5-8,13,27H,1-4,9-12,14H2,(H,23,26,28)/b22-13+
InChIKeyRUJQIEPJMQRHQB-LPYMAVHISA-N
MW404.51 g/mol
LogP1.04
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate

3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate (PubChem CID 4872944) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate
PubChem CID4872944
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC Name3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c([O-])c1/C=N/CCC[NH+]1CCCCC1
InChIInChI=1S/C20H25FN4O2S/c21-16-7-5-15(6-8-16)14-25-19(27)17(18(26)23-20(25)28)13-22-9-4-12-24-10-2-1-3-11-24/h5-8,13,27H,1-4,9-12,14H2,(H,23,26,28)/b22-13+
InChIKeyRUJQIEPJMQRHQB-LPYMAVHISA-N
XLogP1.04
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate (CID 4872944) is 3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate is O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c([O-])c1/C=N/CCC[NH+]1CCCCC1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is RUJQIEPJMQRHQB-LPYMAVHISA-N. The full InChI is InChI=1S/C20H25FN4O2S/c21-16-7-5-15(6-8-16)14-25-19(27)17(18(26)23-20(25)28)13-22-9-4-12-24-10-2-1-3-11-24/h5-8,13,27H,1-4,9-12,14H2,(H,23,26,28)/b22-13+.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate?
3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 404.51 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 4872944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).