5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C18H21FN4O2S — CID 135469745

IUPAC5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/N1CCCCCC1
InChIInChI=1S/C18H21FN4O2S/c19-14-7-5-13(6-8-14)12-23-17(25)15(16(24)21-18(23)26)11-20-22-9-3-1-2-4-10-22/h5-8,11,25H,1-4,9-10,12H2,(H,21,24,26)/b20-11+
InChIKeyVNOBPSSYFSNISV-RGVLZGJSSA-N
MW376.46 g/mol
LogP3.01
Rot. Bonds4

About 5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135469745) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135469745
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Name5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/N1CCCCCC1
InChIInChI=1S/C18H21FN4O2S/c19-14-7-5-13(6-8-14)12-23-17(25)15(16(24)21-18(23)26)11-20-22-9-3-1-2-4-10-22/h5-8,11,25H,1-4,9-10,12H2,(H,21,24,26)/b20-11+
InChIKeyVNOBPSSYFSNISV-RGVLZGJSSA-N
XLogP3.01
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.01
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

(5E)-1-cyclopropyl-5-{[(4-fluorobenzyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3546539
(5E)-3-(4-fluorobenzyl)-6-hydroxy-5-{[(4-methylpiperazin-1-yl)amino]methylidene}pyrimidine-2,4(3H,5H)-dione
CID 135485079
(5E)-5-({[3-(diethylamino)propyl]amino}methylidene)-3-(4-fluorobenzyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 4031100
(E)-1-(4-fluorobenzyl)-5-((piperidin-1-ylamino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135450473
(5E)-5-[(benzylamino)methylidene]-1-(propan-2-yl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1398650
(5E)-1-(butan-2-yl)-5-{[(1-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 4977986
5-[(benzylamino)methylene]-1-ethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 890719
(5Z)-1-[2-(4-fluorophenyl)ethyl]-5-[(piperidin-1-ylamino)methylidene]-1,3-diazinane-2,4,6-trione
CID 135429763
1-[(4-Fluorophenyl)methyl]-6-hydroxy-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1399977
5-(Azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1421919
1-[2-(4-Fluorophenyl)ethyl]-6-hydroxy-5-(piperidin-1-yliminomethyl)pyrimidine-2,4-dione
CID 1976930
1-[(4-Fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 3278264

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135469745) is 5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/N1CCCCCC1.
What is the InChIKey of 5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VNOBPSSYFSNISV-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c19-14-7-5-13(6-8-14)12-23-17(25)15(16(24)21-18(23)26)11-20-22-9-3-1-2-4-10-22/h5-8,11,25H,1-4,9-10,12H2,(H,21,24,26)/b20-11+.
What are the key properties of 5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 376.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-azepan-1-yliminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135469745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).