1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one

C17H20N4O4S — CID 135485078

IUPAC1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C17H20N4O4S/c1-2-25-13-5-3-12(4-6-13)21-16(23)14(15(22)19-17(21)26)11-18-20-7-9-24-10-8-20/h3-6,11,23H,2,7-10H2,1H3,(H,19,22,26)/b18-11+
InChIKeyVGFOHFZBQWMYET-WOJGMQOQSA-N
MW376.44 g/mol
LogP1.67
Rot. Bonds5

About 1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one

1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135485078) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135485078
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C17H20N4O4S/c1-2-25-13-5-3-12(4-6-13)21-16(23)14(15(22)19-17(21)26)11-18-20-7-9-24-10-8-20/h3-6,11,23H,2,7-10H2,1H3,(H,19,22,26)/b18-11+
InChIKeyVGFOHFZBQWMYET-WOJGMQOQSA-N
XLogP1.67
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.67
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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Related Compounds

1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485069
1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1385246
1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 5104980
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-2,4-dione
CID 135469742
1-cyclohexyl-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135420800
1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4657995
6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135493355
6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1397512
1-(4-ethoxyphenyl)-5-hydroxy-4-methyl-3-(4-morpholin-4-ylphenyl)imidazole-2-thione
CID 91040818
1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 988539
N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 137070426
5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3294563

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 135485078) is 1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is CCOc1ccc(-n2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VGFOHFZBQWMYET-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-2-25-13-5-3-12(4-6-13)21-16(23)14(15(22)19-17(21)26)11-18-20-7-9-24-10-8-20/h3-6,11,23H,2,7-10H2,1H3,(H,19,22,26)/b18-11+.
What are the key properties of 1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 376.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135485078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).