[6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate

C19H27FN2O5 — CID 166946437

IUPAC[6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate
SMILESCC1CC(C)(C(=O)OCCCCCC(=O)n2cc(F)c(=O)n(C)c2=O)C1C
InChIInChI=1S/C19H27FN2O5/c1-12-10-19(3,13(12)2)17(25)27-9-7-5-6-8-15(23)22-11-14(20)16(24)21(4)18(22)26/h11-13H,5-10H2,1-4H3
InChIKeyBRGMXHIUXGJVMH-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.11
Rot. Bonds7

About [6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate

[6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate (PubChem CID 166946437) has the molecular formula C19H27FN2O5 and a molecular weight of 382.43 g/mol. Its IUPAC name is [6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate
PubChem CID166946437
Molecular FormulaC19H27FN2O5
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name[6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate
SMILESCC1CC(C)(C(=O)OCCCCCC(=O)n2cc(F)c(=O)n(C)c2=O)C1C
InChIInChI=1S/C19H27FN2O5/c1-12-10-19(3,13(12)2)17(25)27-9-7-5-6-8-15(23)22-11-14(20)16(24)21(4)18(22)26/h11-13H,5-10H2,1-4H3
InChIKeyBRGMXHIUXGJVMH-UHFFFAOYSA-N
XLogP2.11
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate?
The IUPAC name of [6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate (CID 166946437) is [6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate.
What is the SMILES notation for [6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate?
The canonical SMILES for [6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate is CC1CC(C)(C(=O)OCCCCCC(=O)n2cc(F)c(=O)n(C)c2=O)C1C.
What is the InChIKey of [6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate?
The InChIKey is BRGMXHIUXGJVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5/c1-12-10-19(3,13(12)2)17(25)27-9-7-5-6-8-15(23)22-11-14(20)16(24)21(4)18(22)26/h11-13H,5-10H2,1-4H3.
What are the key properties of [6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate?
[6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate has a molecular weight of 382.43 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 1,2,3-trimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 166946437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).