6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

C27H19N3O2S — CID 4190226

IUPAC6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1c(/C=N/c2cccc3ccccc23)c(O)n(-c2ccccc2)c(=S)n1-c1ccccc1
InChIInChI=1S/C27H19N3O2S/c31-25-23(18-28-24-17-9-11-19-10-7-8-16-22(19)24)26(32)30(21-14-5-2-6-15-21)27(33)29(25)20-12-3-1-4-13-20/h1-18,31H/b28-18+
InChIKeySCKWZKWCFIGISK-MTDXEUNCSA-N
MW449.54 g/mol
LogP5.97
Rot. Bonds4

About 6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 4190226) has the molecular formula C27H19N3O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
PubChem CID4190226
Molecular FormulaC27H19N3O2S
Molecular Weight449.54 g/mol
Exact Mass449.12
IUPAC Name6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1c(/C=N/c2cccc3ccccc23)c(O)n(-c2ccccc2)c(=S)n1-c1ccccc1
InChIInChI=1S/C27H19N3O2S/c31-25-23(18-28-24-17-9-11-19-10-7-8-16-22(19)24)26(32)30(21-14-5-2-6-15-21)27(33)29(25)20-12-3-1-4-13-20/h1-18,31H/b28-18+
InChIKeySCKWZKWCFIGISK-MTDXEUNCSA-N
XLogP5.97
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
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 6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one (CID 4190226) is 6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one is O=c1c(/C=N/c2cccc3ccccc23)c(O)n(-c2ccccc2)c(=S)n1-c1ccccc1.
What is the InChIKey of 6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SCKWZKWCFIGISK-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H19N3O2S/c31-25-23(18-28-24-17-9-11-19-10-7-8-16-22(19)24)26(32)30(21-14-5-2-6-15-21)27(33)29(25)20-12-3-1-4-13-20/h1-18,31H/b28-18+.
What are the key properties of 6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 449.54 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(naphthalen-1-yliminomethyl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4190226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).