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

C19H16FN3O4S — CID 2844584

IUPAC5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C19H16FN3O4S/c1-26-14-7-12(8-15(9-14)27-2)21-10-16-17(24)22-19(28)23(18(16)25)13-5-3-11(20)4-6-13/h3-10,25H,1-2H3,(H,22,24,28)/b21-10+
InChIKeyDEIGQOUHSIUOQM-UFFVCSGVSA-N
MW401.42 g/mol
LogP3.51
Rot. Bonds5

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

5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 2844584) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID2844584
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C19H16FN3O4S/c1-26-14-7-12(8-15(9-14)27-2)21-10-16-17(24)22-19(28)23(18(16)25)13-5-3-11(20)4-6-13/h3-10,25H,1-2H3,(H,22,24,28)/b21-10+
InChIKeyDEIGQOUHSIUOQM-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 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 2844584) is 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is COc1cc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DEIGQOUHSIUOQM-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-26-14-7-12(8-15(9-14)27-2)21-10-16-17(24)22-19(28)23(18(16)25)13-5-3-11(20)4-6-13/h3-10,25H,1-2H3,(H,22,24,28)/b21-10+.
What are the key properties of 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-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 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 2844584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).