1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C21H19ClN4O3S — CID 3788972

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H19ClN4O3S/c22-14-1-5-17(6-2-14)26-20(28)18(19(27)24-21(26)30)13-23-15-3-7-16(8-4-15)25-9-11-29-12-10-25/h1-8,13,28H,9-12H2,(H,24,27,30)/b23-13+
InChIKeyCZTXGRKRDFGJJA-YDZHTSKRSA-N
MW442.93 g/mol
LogP3.84
Rot. Bonds4

About 1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 3788972) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID3788972
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H19ClN4O3S/c22-14-1-5-17(6-2-14)26-20(28)18(19(27)24-21(26)30)13-23-15-3-7-16(8-4-15)25-9-11-29-12-10-25/h1-8,13,28H,9-12H2,(H,24,27,30)/b23-13+
InChIKeyCZTXGRKRDFGJJA-YDZHTSKRSA-N
XLogP3.84
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 3788972) is 1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CZTXGRKRDFGJJA-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c22-14-1-5-17(6-2-14)26-20(28)18(19(27)24-21(26)30)13-23-15-3-7-16(8-4-15)25-9-11-29-12-10-25/h1-8,13,28H,9-12H2,(H,24,27,30)/b23-13+.
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 442.93 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3788972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).