5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one

C22H24N4O2S — CID 3750576

IUPAC5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C22H24N4O2S/c1-4-25(5-2)17-12-8-16(9-13-17)23-14-19-20(27)24-22(29)26(21(19)28)18-10-6-15(3)7-11-18/h6-14,28H,4-5H2,1-3H3,(H,24,27,29)/b23-14+
InChIKeyKKWZDQRWGKGBGN-OEAKJJBVSA-N
MW408.53 g/mol
LogP4.51
Rot. Bonds6

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

5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3750576) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3750576
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C22H24N4O2S/c1-4-25(5-2)17-12-8-16(9-13-17)23-14-19-20(27)24-22(29)26(21(19)28)18-10-6-15(3)7-11-18/h6-14,28H,4-5H2,1-3H3,(H,24,27,29)/b23-14+
InChIKeyKKWZDQRWGKGBGN-OEAKJJBVSA-N
XLogP4.51
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 3750576) is 5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one is CCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of 5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KKWZDQRWGKGBGN-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-4-25(5-2)17-12-8-16(9-13-17)23-14-19-20(27)24-22(29)26(21(19)28)18-10-6-15(3)7-11-18/h6-14,28H,4-5H2,1-3H3,(H,24,27,29)/b23-14+.
What are the key properties of 5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 408.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3750576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).