1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C21H28N4O3S — CID 2065001

IUPAC1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCCCn1c(O)c(/C=N/c2ccccc2N2CCOCC2)c(=O)[nH]c1=S
InChIInChI=1S/C21H28N4O3S/c1-2-3-4-7-10-25-20(27)16(19(26)23-21(25)29)15-22-17-8-5-6-9-18(17)24-11-13-28-14-12-24/h5-6,8-9,15,27H,2-4,7,10-14H2,1H3,(H,23,26,29)/b22-15+
InChIKeyOHPOVAVGVWLIJT-PXLXIMEGSA-N
MW416.55 g/mol
LogP3.78
Rot. Bonds8

About 1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 2065001) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID2065001
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCCCn1c(O)c(/C=N/c2ccccc2N2CCOCC2)c(=O)[nH]c1=S
InChIInChI=1S/C21H28N4O3S/c1-2-3-4-7-10-25-20(27)16(19(26)23-21(25)29)15-22-17-8-5-6-9-18(17)24-11-13-28-14-12-24/h5-6,8-9,15,27H,2-4,7,10-14H2,1H3,(H,23,26,29)/b22-15+
InChIKeyOHPOVAVGVWLIJT-PXLXIMEGSA-N
XLogP3.78
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 2065001) is 1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is CCCCCCn1c(O)c(/C=N/c2ccccc2N2CCOCC2)c(=O)[nH]c1=S.
What is the InChIKey of 1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OHPOVAVGVWLIJT-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-2-3-4-7-10-25-20(27)16(19(26)23-21(25)29)15-22-17-8-5-6-9-18(17)24-11-13-28-14-12-24/h5-6,8-9,15,27H,2-4,7,10-14H2,1H3,(H,23,26,29)/b22-15+.
What are the key properties of 1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 416.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6-hydroxy-5-[(2-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 2065001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).