5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one

C24H26N4O2S — CID 1394458

IUPAC5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(/C=N/C3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C24H26N4O2S/c1-17-7-9-20(10-8-17)28-23(30)21(22(29)26-24(28)31)15-25-19-11-13-27(14-12-19)16-18-5-3-2-4-6-18/h2-10,15,19,30H,11-14,16H2,1H3,(H,26,29,31)/b25-15+
InChIKeyMBGNCOPESZLXLJ-MFKUBSTISA-N
MW434.57 g/mol
LogP3.99
Rot. Bonds5

About 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one

5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1394458) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1394458
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(/C=N/C3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C24H26N4O2S/c1-17-7-9-20(10-8-17)28-23(30)21(22(29)26-24(28)31)15-25-19-11-13-27(14-12-19)16-18-5-3-2-4-6-18/h2-10,15,19,30H,11-14,16H2,1H3,(H,26,29,31)/b25-15+
InChIKeyMBGNCOPESZLXLJ-MFKUBSTISA-N
XLogP3.99
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
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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Related Compounds

5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844567
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 1418240
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1415725
5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 665850
5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3750576
5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 137120832
1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485078
3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid
CID 135784193
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135493355
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-methyl-6-triphenylsilylphenol
CID 136711915
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 1394458) is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1ccc(-n2c(O)c(/C=N/C3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is MBGNCOPESZLXLJ-MFKUBSTISA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-17-7-9-20(10-8-17)28-23(30)21(22(29)26-24(28)31)15-25-19-11-13-27(14-12-19)16-18-5-3-2-4-6-18/h2-10,15,19,30H,11-14,16H2,1H3,(H,26,29,31)/b25-15+.
What are the key properties of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 434.57 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1394458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).