6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate

C19H28N2O4S — CID 166950177

IUPAC6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCSc1ncc(C)c(=O)n1C(=O)CCC
InChIInChI=1S/C19H28N2O4S/c1-5-10-16(22)21-17(23)15(4)13-20-19(21)26-12-9-7-6-8-11-25-18(24)14(2)3/h13H,2,5-12H2,1,3-4H3
InChIKeyWHWCHADKGRQXIO-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.76
Rot. Bonds11

About 6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate

6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate (PubChem CID 166950177) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate
PubChem CID166950177
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCSc1ncc(C)c(=O)n1C(=O)CCC
InChIInChI=1S/C19H28N2O4S/c1-5-10-16(22)21-17(23)15(4)13-20-19(21)26-12-9-7-6-8-11-25-18(24)14(2)3/h13H,2,5-12H2,1,3-4H3
InChIKeyWHWCHADKGRQXIO-UHFFFAOYSA-N
XLogP3.76
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-heptylsulfanylbutyl 2-methylprop-2-enoate
CID 165355535
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
5-ethenyl-2-methylpyridine;octadecyl 2-methylprop-2-enoate
CID 159648776
[6-(2-ethylsulfanyl-4-oxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034606
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
hexadecyl 2-methylprop-2-enoate;2-methylprop-2-enoate
CID 19816604

Frequently Asked Questions

What is the IUPAC name of 6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate?
The IUPAC name of 6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate (CID 166950177) is 6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCSc1ncc(C)c(=O)n1C(=O)CCC.
What is the InChIKey of 6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate?
The InChIKey is WHWCHADKGRQXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-5-10-16(22)21-17(23)15(4)13-20-19(21)26-12-9-7-6-8-11-25-18(24)14(2)3/h13H,2,5-12H2,1,3-4H3.
What are the key properties of 6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate?
6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate has a molecular weight of 380.51 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-butanoyl-5-methyl-6-oxopyrimidin-2-yl)sulfanylhexyl 2-methylprop-2-enoate is sourced from PubChem (CID 166950177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).