6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate

C16H23FN2O4 — CID 166946661

IUPAC6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCn1c(=O)c(F)cn(CC)c1=O
InChIInChI=1S/C16H23FN2O4/c1-4-18-11-13(17)14(20)19(16(18)22)9-7-5-6-8-10-23-15(21)12(2)3/h11H,2,4-10H2,1,3H3
InChIKeyWBQVISQMLPCYIA-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.85
Rot. Bonds9

About 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate

6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate (PubChem CID 166946661) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
PubChem CID166946661
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCn1c(=O)c(F)cn(CC)c1=O
InChIInChI=1S/C16H23FN2O4/c1-4-18-11-13(17)14(20)19(16(18)22)9-7-5-6-8-10-23-15(21)12(2)3/h11H,2,4-10H2,1,3H3
InChIKeyWBQVISQMLPCYIA-UHFFFAOYSA-N
XLogP1.85
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate (CID 166946661) is 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCn1c(=O)c(F)cn(CC)c1=O.
What is the InChIKey of 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate?
The InChIKey is WBQVISQMLPCYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-4-18-11-13(17)14(20)19(16(18)22)9-7-5-6-8-10-23-15(21)12(2)3/h11H,2,4-10H2,1,3H3.
What are the key properties of 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate?
6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate has a molecular weight of 326.37 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 166946661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).