6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate

C20H34N2O4S — CID 169034452

IUPAC6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate
SMILESCCCC(C)Oc1cn(CCCCCCOC(=O)C(C)C)c(=S)n(C)c1=O
InChIInChI=1S/C20H34N2O4S/c1-6-11-16(4)26-17-14-22(20(27)21(5)18(17)23)12-9-7-8-10-13-25-19(24)15(2)3/h14-16H,6-13H2,1-5H3
InChIKeyKMTDBHAMCUXMHO-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.24
Rot. Bonds12

About 6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate

6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate (PubChem CID 169034452) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is 6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate.

Molecular Properties

Compound Name6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate
PubChem CID169034452
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Name6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate
SMILESCCCC(C)Oc1cn(CCCCCCOC(=O)C(C)C)c(=S)n(C)c1=O
InChIInChI=1S/C20H34N2O4S/c1-6-11-16(4)26-17-14-22(20(27)21(5)18(17)23)12-9-7-8-10-13-25-19(24)15(2)3/h14-16H,6-13H2,1-5H3
InChIKeyKMTDBHAMCUXMHO-UHFFFAOYSA-N
XLogP4.24
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate
CID 164525243
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125836
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
6-methoxyhexyl 2-methylpropanoate
CID 135199835
8-aminooctyl 2-methylpropanoate
CID 88886116
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate
CID 169034461
oct-7-enyl 2-methylpropanoate
CID 87633860
2-hexoxyethyl 2-methylpropanoate
CID 88618751
[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenyl] 2-methylpropanoate
CID 58579282

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate?
The IUPAC name of 6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate (CID 169034452) is 6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate.
What is the SMILES notation for 6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate?
The canonical SMILES for 6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate is CCCC(C)Oc1cn(CCCCCCOC(=O)C(C)C)c(=S)n(C)c1=O.
What is the InChIKey of 6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate?
The InChIKey is KMTDBHAMCUXMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-6-11-16(4)26-17-14-22(20(27)21(5)18(17)23)12-9-7-8-10-13-25-19(24)15(2)3/h14-16H,6-13H2,1-5H3.
What are the key properties of 6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate?
6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate has a molecular weight of 398.57 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate is sourced from PubChem (CID 169034452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).