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

C25H20FN3O4S — CID 3313924

IUPAC5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc(F)cc3)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1
InChIInChI=1S/C25H20FN3O4S/c1-32-20-11-7-18(8-12-20)28-23(30)22(15-27-17-5-3-16(26)4-6-17)24(31)29(25(28)34)19-9-13-21(33-2)14-10-19/h3-15,30H,1-2H3/b27-15+
InChIKeyHDDOPBBZNGTPAF-JFLMPSFJSA-N
MW477.52 g/mol
LogP4.97
Rot. Bonds6

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

5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3313924) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3313924
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC Name5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc(F)cc3)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1
InChIInChI=1S/C25H20FN3O4S/c1-32-20-11-7-18(8-12-20)28-23(30)22(15-27-17-5-3-16(26)4-6-17)24(31)29(25(28)34)19-9-13-21(33-2)14-10-19/h3-15,30H,1-2H3/b27-15+
InChIKeyHDDOPBBZNGTPAF-JFLMPSFJSA-N
XLogP4.97
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-({[2-(dimethylamino)ethyl]amino}methylidene)-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 3480949
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 659890
(5E)-5-[(cyclopropylamino)methylidene]-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 1396359
(5Z)-5-{[(4-methoxyphenyl)amino]methylidene}-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2244543
(E)-5-(((2-(4-acetylpiperazin-1-yl)ethyl)amino)methylene)-1-(4-methoxyphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 3428769
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3828328
1,3-Bis-(2-methoxy-phenyl)-5-(piperidin-1-ylaminomethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135420698
(5Z)-1-(4-methoxyphenyl)-5-[(2E)-3-(phenylamino)prop-2-en-1-ylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135450488
3,5-Pyrazolidinedione, 1,2-diphenyl-4-(p-methoxyanilinomethylene)-
CID 211883
(Z)-N-(4-(((1-(4-ethoxyphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)phenyl)acetamide
CID 1420648
(5E)-5-(1H-indol-3-ylmethylidene)-1-(4-methoxyphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135451142
5-{[(4-fluorobenzyl)amino]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379785

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 3313924) is 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2c(O)c(/C=N/c3ccc(F)cc3)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HDDOPBBZNGTPAF-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c1-32-20-11-7-18(8-12-20)28-23(30)22(15-27-17-5-3-16(26)4-6-17)24(31)29(25(28)34)19-9-13-21(33-2)14-10-19/h3-15,30H,1-2H3/b27-15+.
What are the key properties of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 477.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3313924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).