5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

C19H18FN3O3S — CID 3757894

IUPAC5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/CCC(c2ccc(F)cc2)c2ccco2)c(=O)[nH]c1=S
InChIInChI=1S/C19H18FN3O3S/c1-23-18(25)15(17(24)22-19(23)27)11-21-9-8-14(16-3-2-10-26-16)12-4-6-13(20)7-5-12/h2-7,10-11,14,25H,8-9H2,1H3,(H,22,24,27)/b21-11+
InChIKeyXLIRQAKXOFJSSD-SRZZPIQSSA-N
MW387.44 g/mol
LogP3.52
Rot. Bonds6

About 5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 3757894) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID3757894
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/CCC(c2ccc(F)cc2)c2ccco2)c(=O)[nH]c1=S
InChIInChI=1S/C19H18FN3O3S/c1-23-18(25)15(17(24)22-19(23)27)11-21-9-8-14(16-3-2-10-26-16)12-4-6-13(20)7-5-12/h2-7,10-11,14,25H,8-9H2,1H3,(H,22,24,27)/b21-11+
InChIKeyXLIRQAKXOFJSSD-SRZZPIQSSA-N
XLogP3.52
TPSA83.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 3757894) is 5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(/C=N/CCC(c2ccc(F)cc2)c2ccco2)c(=O)[nH]c1=S.
What is the InChIKey of 5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XLIRQAKXOFJSSD-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-23-18(25)15(17(24)22-19(23)27)11-21-9-8-14(16-3-2-10-26-16)12-4-6-13(20)7-5-12/h2-7,10-11,14,25H,8-9H2,1H3,(H,22,24,27)/b21-11+.
What are the key properties of 5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 387.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3757894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).