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

C23H23FN4O2S — CID 2844567

IUPAC5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H23FN4O2S/c24-17-6-8-19(9-7-17)28-22(30)20(21(29)26-23(28)31)14-25-18-10-12-27(13-11-18)15-16-4-2-1-3-5-16/h1-9,14,18,30H,10-13,15H2,(H,26,29,31)/b25-14+
InChIKeyVXPRDQNRCSEROJ-AFUMVMLFSA-N
MW438.53 g/mol
LogP3.82
Rot. Bonds5

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

5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 2844567) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID2844567
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H23FN4O2S/c24-17-6-8-19(9-7-17)28-22(30)20(21(29)26-23(28)31)14-25-18-10-12-27(13-11-18)15-16-4-2-1-3-5-16/h1-9,14,18,30H,10-13,15H2,(H,26,29,31)/b25-14+
InChIKeyVXPRDQNRCSEROJ-AFUMVMLFSA-N
XLogP3.82
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.82
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]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1394458
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
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 665850
3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid
CID 135784193
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3733071
5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135784170
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485078
1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144872
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840075

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 2844567) is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VXPRDQNRCSEROJ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c24-17-6-8-19(9-7-17)28-22(30)20(21(29)26-23(28)31)14-25-18-10-12-27(13-11-18)15-16-4-2-1-3-5-16/h1-9,14,18,30H,10-13,15H2,(H,26,29,31)/b25-14+.
What are the key properties of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 438.53 g/mol, XLogP of 3.82, 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]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 2844567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).