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

C19H29FN2O4 — CID 166946444

IUPAC6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate
SMILESCCn1c(=O)c(F)cn(CCCCCCOC(=O)C2CCCC2C)c1=O
InChIInChI=1S/C19H29FN2O4/c1-3-22-17(23)16(20)13-21(19(22)25)11-6-4-5-7-12-26-18(24)15-10-8-9-14(15)2/h13-15H,3-12H2,1-2H3
InChIKeyLXDZJAUOTCIGPX-UHFFFAOYSA-N
MW368.45 g/mol
LogP2.71
Rot. Bonds9

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

6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate (PubChem CID 166946444) has the molecular formula C19H29FN2O4 and a molecular weight of 368.45 g/mol. Its IUPAC name is 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate
PubChem CID166946444
Molecular FormulaC19H29FN2O4
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate
SMILESCCn1c(=O)c(F)cn(CCCCCCOC(=O)C2CCCC2C)c1=O
InChIInChI=1S/C19H29FN2O4/c1-3-22-17(23)16(20)13-21(19(22)25)11-6-4-5-7-12-26-18(24)15-10-8-9-14(15)2/h13-15H,3-12H2,1-2H3
InChIKeyLXDZJAUOTCIGPX-UHFFFAOYSA-N
XLogP2.71
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.71
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-methylcyclopentane-1-carboxylate?
The IUPAC name of 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate (CID 166946444) is 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate?
The canonical SMILES for 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate is CCn1c(=O)c(F)cn(CCCCCCOC(=O)C2CCCC2C)c1=O.
What is the InChIKey of 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate?
The InChIKey is LXDZJAUOTCIGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O4/c1-3-22-17(23)16(20)13-21(19(22)25)11-6-4-5-7-12-26-18(24)15-10-8-9-14(15)2/h13-15H,3-12H2,1-2H3.
What are the key properties of 6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate?
6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylcyclopentane-1-carboxylate has a molecular weight of 368.45 g/mol, XLogP of 2.71, 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-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 166946444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).