[6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate

C15H21FN2O4S — CID 166946506

IUPAC[6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)N1C=C(F)C(S)N(C)C1=O
InChIInChI=1S/C15H21FN2O4S/c1-10(2)14(20)22-8-6-4-5-7-12(19)18-9-11(16)13(23)17(3)15(18)21/h9,13,23H,1,4-8H2,2-3H3
InChIKeyWSDWWQWGLBYARZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.63
Rot. Bonds7

About [6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate

[6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate (PubChem CID 166946506) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is [6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
PubChem CID166946506
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name[6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)N1C=C(F)C(S)N(C)C1=O
InChIInChI=1S/C15H21FN2O4S/c1-10(2)14(20)22-8-6-4-5-7-12(19)18-9-11(16)13(23)17(3)15(18)21/h9,13,23H,1,4-8H2,2-3H3
InChIKeyWSDWWQWGLBYARZ-UHFFFAOYSA-N
XLogP2.63
TPSA66.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The IUPAC name of [6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate (CID 166946506) is [6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC(=O)N1C=C(F)C(S)N(C)C1=O.
What is the InChIKey of [6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The InChIKey is WSDWWQWGLBYARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-10(2)14(20)22-8-6-4-5-7-12(19)18-9-11(16)13(23)17(3)15(18)21/h9,13,23H,1,4-8H2,2-3H3.
What are the key properties of [6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
[6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-fluoro-3-methyl-2-oxo-4-sulfanyl-4H-pyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166946506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).