5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C27H25N3O6S — CID 4679901

IUPAC5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cc(OC)ccc3OC)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1
InChIInChI=1S/C27H25N3O6S/c1-33-19-9-5-17(6-10-19)29-25(31)22(16-28-23-15-21(35-3)13-14-24(23)36-4)26(32)30(27(29)37)18-7-11-20(34-2)12-8-18/h5-16,31H,1-4H3/b28-16+
InChIKeyLWTALRZNTVDZFL-LQKURTRISA-N
MW519.58 g/mol
LogP4.85
Rot. Bonds8

About 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 4679901) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID4679901
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cc(OC)ccc3OC)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1
InChIInChI=1S/C27H25N3O6S/c1-33-19-9-5-17(6-10-19)29-25(31)22(16-28-23-15-21(35-3)13-14-24(23)36-4)26(32)30(27(29)37)18-7-11-20(34-2)12-8-18/h5-16,31H,1-4H3/b28-16+
InChIKeyLWTALRZNTVDZFL-LQKURTRISA-N
XLogP4.85
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 4679901) is 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2c(O)c(/C=N/c3cc(OC)ccc3OC)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1.
What is the InChIKey of 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LWTALRZNTVDZFL-LQKURTRISA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-33-19-9-5-17(6-10-19)29-25(31)22(16-28-23-15-21(35-3)13-14-24(23)36-4)26(32)30(27(29)37)18-7-11-20(34-2)12-8-18/h5-16,31H,1-4H3/b28-16+.
What are the key properties of 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 519.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4679901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).