5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C19H22FN5O3S — CID 3406386

IUPAC5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)N1CCN(CC/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)CC1
InChIInChI=1S/C19H22FN5O3S/c1-13(26)24-10-8-23(9-11-24)7-6-21-12-16-17(27)22-19(29)25(18(16)28)15-4-2-14(20)3-5-15/h2-5,12,28H,6-11H2,1H3,(H,22,27,29)/b21-12+
InChIKeyZVNOROYUECNBCS-CIAFOILYSA-N
MW419.48 g/mol
LogP1.32
Rot. Bonds5

About 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 3406386) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID3406386
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)N1CCN(CC/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)CC1
InChIInChI=1S/C19H22FN5O3S/c1-13(26)24-10-8-23(9-11-24)7-6-21-12-16-17(27)22-19(29)25(18(16)28)15-4-2-14(20)3-5-15/h2-5,12,28H,6-11H2,1H3,(H,22,27,29)/b21-12+
InChIKeyZVNOROYUECNBCS-CIAFOILYSA-N
XLogP1.32
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 3406386) is 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CC(=O)N1CCN(CC/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)CC1.
What is the InChIKey of 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZVNOROYUECNBCS-CIAFOILYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-13(26)24-10-8-23(9-11-24)7-6-21-12-16-17(27)22-19(29)25(18(16)28)15-4-2-14(20)3-5-15/h2-5,12,28H,6-11H2,1H3,(H,22,27,29)/b21-12+.
What are the key properties of 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 419.48 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3406386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).