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

C20H25N5O4S — CID 3428769

IUPAC5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/CCN3CCN(C(C)=O)CC3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H25N5O4S/c1-14(26)24-11-9-23(10-12-24)8-7-21-13-17-18(27)22-20(30)25(19(17)28)15-3-5-16(29-2)6-4-15/h3-6,13,28H,7-12H2,1-2H3,(H,22,27,30)/b21-13+
InChIKeyLJZABUBZCMAHBT-FYJGNVAPSA-N
MW431.52 g/mol
LogP1.19
Rot. Bonds6

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

5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3428769) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3428769
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/CCN3CCN(C(C)=O)CC3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H25N5O4S/c1-14(26)24-11-9-23(10-12-24)8-7-21-13-17-18(27)22-20(30)25(19(17)28)15-3-5-16(29-2)6-4-15/h3-6,13,28H,7-12H2,1-2H3,(H,22,27,30)/b21-13+
InChIKeyLJZABUBZCMAHBT-FYJGNVAPSA-N
XLogP1.19
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 3428769) is 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2c(O)c(/C=N/CCN3CCN(C(C)=O)CC3)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LJZABUBZCMAHBT-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-14(26)24-11-9-23(10-12-24)8-7-21-13-17-18(27)22-20(30)25(19(17)28)15-3-5-16(29-2)6-4-15/h3-6,13,28H,7-12H2,1-2H3,(H,22,27,30)/b21-13+.
What are the key properties of 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 431.52 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3428769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).