methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate

C12H18FN2O2+ — CID 123368762

IUPACmethyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate
SMILESCCCC[n+]1cnc(C(C)C(=O)OC)c(F)c1
InChIInChI=1S/C12H18FN2O2/c1-4-5-6-15-7-10(13)11(14-8-15)9(2)12(16)17-3/h7-9H,4-6H2,1-3H3/q+1
InChIKeyPZAANAJZIZIVSS-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.58
Rot. Bonds5

About methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate

methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate (PubChem CID 123368762) has the molecular formula C12H18FN2O2+ and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate
PubChem CID123368762
Molecular FormulaC12H18FN2O2+
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate
SMILESCCCC[n+]1cnc(C(C)C(=O)OC)c(F)c1
InChIInChI=1S/C12H18FN2O2/c1-4-5-6-15-7-10(13)11(14-8-15)9(2)12(16)17-3/h7-9H,4-6H2,1-3H3/q+1
InChIKeyPZAANAJZIZIVSS-UHFFFAOYSA-N
XLogP1.58
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate?
The IUPAC name of methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate (CID 123368762) is methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate.
What is the SMILES notation for methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate?
The canonical SMILES for methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate is CCCC[n+]1cnc(C(C)C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate?
The InChIKey is PZAANAJZIZIVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN2O2/c1-4-5-6-15-7-10(13)11(14-8-15)9(2)12(16)17-3/h7-9H,4-6H2,1-3H3/q+1.
What are the key properties of methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate?
methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate has a molecular weight of 241.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate is sourced from PubChem (CID 123368762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).