1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C22H21ClN4O3S — CID 988539

IUPAC1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(N4CCOCC4)cc3)c(=O)[nH]c2=S)cc1Cl
InChIInChI=1S/C22H21ClN4O3S/c1-14-2-5-17(12-19(14)23)27-21(29)18(20(28)25-22(27)31)13-24-15-3-6-16(7-4-15)26-8-10-30-11-9-26/h2-7,12-13,29H,8-11H2,1H3,(H,25,28,31)/b24-13+
InChIKeyVAETUDKNFYGCFD-ZMOGYAJESA-N
MW456.96 g/mol
LogP4.15
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 988539) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID988539
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(N4CCOCC4)cc3)c(=O)[nH]c2=S)cc1Cl
InChIInChI=1S/C22H21ClN4O3S/c1-14-2-5-17(12-19(14)23)27-21(29)18(20(28)25-22(27)31)13-24-15-3-6-16(7-4-15)26-8-10-30-11-9-26/h2-7,12-13,29H,8-11H2,1H3,(H,25,28,31)/b24-13+
InChIKeyVAETUDKNFYGCFD-ZMOGYAJESA-N
XLogP4.15
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.15
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-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 988539) is 1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is Cc1ccc(-n2c(O)c(/C=N/c3ccc(N4CCOCC4)cc3)c(=O)[nH]c2=S)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VAETUDKNFYGCFD-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-14-2-5-17(12-19(14)23)27-21(29)18(20(28)25-22(27)31)13-24-15-3-6-16(7-4-15)26-8-10-30-11-9-26/h2-7,12-13,29H,8-11H2,1H3,(H,25,28,31)/b24-13+.
What are the key properties of 1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 456.96 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 988539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).