methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate

C13H18FN3O5 — CID 71655040

IUPACmethyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate
SMILESCCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OC)c1=O
InChIInChI=1S/C13H18FN3O5/c1-3-4-5-6-7-15-11(19)16-8-9(14)10(18)17(12(16)20)13(21)22-2/h8H,3-7H2,1-2H3,(H,15,19)
InChIKeyURSLLVMSZORYOI-UHFFFAOYSA-N
MW315.30 g/mol
LogP0.90
Rot. Bonds5

About methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate

methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 71655040) has the molecular formula C13H18FN3O5 and a molecular weight of 315.30 g/mol. Its IUPAC name is methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate
PubChem CID71655040
Molecular FormulaC13H18FN3O5
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Namemethyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate
SMILESCCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OC)c1=O
InChIInChI=1S/C13H18FN3O5/c1-3-4-5-6-7-15-11(19)16-8-9(14)10(18)17(12(16)20)13(21)22-2/h8H,3-7H2,1-2H3,(H,15,19)
InChIKeyURSLLVMSZORYOI-UHFFFAOYSA-N
XLogP0.90
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
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 methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate?
The IUPAC name of methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate (CID 71655040) is methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate?
The canonical SMILES for methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate is CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OC)c1=O.
What is the InChIKey of methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate?
The InChIKey is URSLLVMSZORYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O5/c1-3-4-5-6-7-15-11(19)16-8-9(14)10(18)17(12(16)20)13(21)22-2/h8H,3-7H2,1-2H3,(H,15,19).
What are the key properties of methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate?
methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 315.30 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 71655040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).