1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C20H18FN3O3S — CID 4000667

IUPAC1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3cc(F)ccc3C)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H18FN3O3S/c1-3-27-15-8-6-14(7-9-15)24-19(26)16(18(25)23-20(24)28)11-22-17-10-13(21)5-4-12(17)2/h4-11,26H,3H2,1-2H3,(H,23,25,28)/b22-11+
InChIKeyXBPQVQYZIIXPGV-SSDVNMTOSA-N
MW399.45 g/mol
LogP4.20
Rot. Bonds5

About 1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 4000667) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID4000667
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3cc(F)ccc3C)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H18FN3O3S/c1-3-27-15-8-6-14(7-9-15)24-19(26)16(18(25)23-20(24)28)11-22-17-10-13(21)5-4-12(17)2/h4-11,26H,3H2,1-2H3,(H,23,25,28)/b22-11+
InChIKeyXBPQVQYZIIXPGV-SSDVNMTOSA-N
XLogP4.20
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-(3,4-dimethylphenyl)-5-{[(4-ethoxyphenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1399126
(Z)-1-benzyl-5-(((4-ethoxyphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 3410008
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 659890
(5Z)-5-{[(4-methoxyphenyl)amino]methylidene}-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2244543
ethyl 4-({[1-(4-methoxyphenyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene]methyl}amino)benzoate
CID 2924736
(5Z)-3-(3,5-dimethylphenyl)-5-{[(4-ethoxyphenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3823792
5-(5-Benzyloxy-1H-indol-3-ylmethylene)-1,3-diethyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135921196
5-(1H-Indol-3-ylmethylene)-1-(4-methoxy-phenyl)-pyrimidine-2,4,6-trione
CID 135420646
(5Z)-1-(4-methoxyphenyl)-5-[(2E)-3-(phenylamino)prop-2-en-1-ylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135450488
(Z)-N-(4-(((1-(4-ethoxyphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)phenyl)acetamide
CID 1420648
(5E)-1-(4-ethoxyphenyl)-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1832646
(5E)-5-(1H-indol-3-ylmethylidene)-1-(4-methoxyphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135451142

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 4000667) is 1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCOc1ccc(-n2c(O)c(/C=N/c3cc(F)ccc3C)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XBPQVQYZIIXPGV-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-3-27-15-8-6-14(7-9-15)24-19(26)16(18(25)23-20(24)28)11-22-17-10-13(21)5-4-12(17)2/h4-11,26H,3H2,1-2H3,(H,23,25,28)/b22-11+.
What are the key properties of 1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 399.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-[(5-fluoro-2-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4000667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).