6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one

C24H26N4O4S — CID 135420698

IUPAC6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccccc1-n1c(O)c(/C=N/N2CCCCC2)c(=O)n(-c2ccccc2OC)c1=S
InChIInChI=1S/C24H26N4O4S/c1-31-20-12-6-4-10-18(20)27-22(29)17(16-25-26-14-8-3-9-15-26)23(30)28(24(27)33)19-11-5-7-13-21(19)32-2/h4-7,10-13,16,29H,3,8-9,14-15H2,1-2H3/b25-16+
InChIKeyLAYIVLCEWRZBPM-PCLIKHOPSA-N
MW466.56 g/mol
LogP3.90
Rot. Bonds6

About 6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135420698) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135420698
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccccc1-n1c(O)c(/C=N/N2CCCCC2)c(=O)n(-c2ccccc2OC)c1=S
InChIInChI=1S/C24H26N4O4S/c1-31-20-12-6-4-10-18(20)27-22(29)17(16-25-26-14-8-3-9-15-26)23(30)28(24(27)33)19-11-5-7-13-21(19)32-2/h4-7,10-13,16,29H,3,8-9,14-15H2,1-2H3/b25-16+
InChIKeyLAYIVLCEWRZBPM-PCLIKHOPSA-N
XLogP3.90
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 135420698) is 6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is COc1ccccc1-n1c(O)c(/C=N/N2CCCCC2)c(=O)n(-c2ccccc2OC)c1=S.
What is the InChIKey of 6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LAYIVLCEWRZBPM-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-31-20-12-6-4-10-18(20)27-22(29)17(16-25-26-14-8-3-9-15-26)23(30)28(24(27)33)19-11-5-7-13-21(19)32-2/h4-7,10-13,16,29H,3,8-9,14-15H2,1-2H3/b25-16+.
What are the key properties of 6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 466.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-bis(2-methoxyphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135420698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).