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

C19H16FN3O4S — CID 1379779

IUPAC1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(OC)c(-n2c(O)c(/C=N/c3ccc(F)cc3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C19H16FN3O4S/c1-26-13-7-8-16(27-2)15(9-13)23-18(25)14(17(24)22-19(23)28)10-21-12-5-3-11(20)4-6-12/h3-10,25H,1-2H3,(H,22,24,28)/b21-10+
InChIKeyASUFRJJRANUYHI-UFFVCSGVSA-N
MW401.42 g/mol
LogP3.51
Rot. Bonds5

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

1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1379779) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1379779
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(OC)c(-n2c(O)c(/C=N/c3ccc(F)cc3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C19H16FN3O4S/c1-26-13-7-8-16(27-2)15(9-13)23-18(25)14(17(24)22-19(23)28)10-21-12-5-3-11(20)4-6-12/h3-10,25H,1-2H3,(H,22,24,28)/b21-10+
InChIKeyASUFRJJRANUYHI-UFFVCSGVSA-N
XLogP3.51
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1379779) is 1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is COc1ccc(OC)c(-n2c(O)c(/C=N/c3ccc(F)cc3)c(=O)[nH]c2=S)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ASUFRJJRANUYHI-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-26-13-7-8-16(27-2)15(9-13)23-18(25)14(17(24)22-19(23)28)10-21-12-5-3-11(20)4-6-12/h3-10,25H,1-2H3,(H,22,24,28)/b21-10+.
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 401.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1379779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).