6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate

C16H25FN2O4 — CID 169034316

IUPAC6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
SMILESCCn1c(=O)c(F)cn(CCCCCCOC(=O)C(C)C)c1=O
InChIInChI=1S/C16H25FN2O4/c1-4-19-14(20)13(17)11-18(16(19)22)9-7-5-6-8-10-23-15(21)12(2)3/h11-12H,4-10H2,1-3H3
InChIKeyPHGBFLLPIWQFSW-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.93
Rot. Bonds9

About 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate

6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate (PubChem CID 169034316) has the molecular formula C16H25FN2O4 and a molecular weight of 328.38 g/mol. Its IUPAC name is 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate.

Molecular Properties

Compound Name6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
PubChem CID169034316
Molecular FormulaC16H25FN2O4
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
SMILESCCn1c(=O)c(F)cn(CCCCCCOC(=O)C(C)C)c1=O
InChIInChI=1S/C16H25FN2O4/c1-4-19-14(20)13(17)11-18(16(19)22)9-7-5-6-8-10-23-15(21)12(2)3/h11-12H,4-10H2,1-3H3
InChIKeyPHGBFLLPIWQFSW-UHFFFAOYSA-N
XLogP1.93
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
The IUPAC name of 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate (CID 169034316) is 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate.
What is the SMILES notation for 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
The canonical SMILES for 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate is CCn1c(=O)c(F)cn(CCCCCCOC(=O)C(C)C)c1=O.
What is the InChIKey of 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
The InChIKey is PHGBFLLPIWQFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O4/c1-4-19-14(20)13(17)11-18(16(19)22)9-7-5-6-8-10-23-15(21)12(2)3/h11-12H,4-10H2,1-3H3.
What are the key properties of 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate has a molecular weight of 328.38 g/mol, XLogP of 1.93, 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-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate is sourced from PubChem (CID 169034316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).