[6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate

C20H24N2O4S — CID 169034342

IUPAC[6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCC(=O)n1cc(-c2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C20H24N2O4S/c1-14(2)19(25)26-12-8-4-7-11-17(23)22-13-16(18(24)21-20(22)27)15-9-5-3-6-10-15/h3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3,(H,21,24,27)
InChIKeyWRPYUDYYQXJPBY-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.97
Rot. Bonds8

About [6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate

[6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate (PubChem CID 169034342) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate
PubChem CID169034342
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCC(=O)n1cc(-c2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C20H24N2O4S/c1-14(2)19(25)26-12-8-4-7-11-17(23)22-13-16(18(24)21-20(22)27)15-9-5-3-6-10-15/h3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3,(H,21,24,27)
InChIKeyWRPYUDYYQXJPBY-UHFFFAOYSA-N
XLogP3.97
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125707
3-(2,3-dioxo-4H-quinoxalin-1-yl)propyl 2-methylpropanoate
CID 163261574
[2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate
CID 170142636
1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate
CID 170185282
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
6-(2,6-dioxo-3-phenylpyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034373
8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate
CID 164525243
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
ethyl 5-(2-methylpropanoyloxy)pentanoate
CID 156656720
[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034515

Frequently Asked Questions

What is the IUPAC name of [6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate?
The IUPAC name of [6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate (CID 169034342) is [6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate.
What is the SMILES notation for [6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate?
The canonical SMILES for [6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate is CC(C)C(=O)OCCCCCC(=O)n1cc(-c2ccccc2)c(=O)[nH]c1=S.
What is the InChIKey of [6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate?
The InChIKey is WRPYUDYYQXJPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-14(2)19(25)26-12-8-4-7-11-17(23)22-13-16(18(24)21-20(22)27)15-9-5-3-6-10-15/h3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3,(H,21,24,27).
What are the key properties of [6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate?
[6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate has a molecular weight of 388.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate is sourced from PubChem (CID 169034342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).