5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one

C11H17BrN2O2 — CID 66308593

IUPAC5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one
SMILESCCCCOCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C11H17BrN2O2/c1-3-4-6-16-7-5-14-9(2)13-8-10(12)11(14)15/h8H,3-7H2,1-2H3
InChIKeyMAPVGBIQGWPELU-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.13
Rot. Bonds6

About 5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one

5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one (PubChem CID 66308593) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one
PubChem CID66308593
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one
SMILESCCCCOCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C11H17BrN2O2/c1-3-4-6-16-7-5-14-9(2)13-8-10(12)11(14)15/h8H,3-7H2,1-2H3
InChIKeyMAPVGBIQGWPELU-UHFFFAOYSA-N
XLogP2.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one (CID 66308593) is 5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one is CCCCOCCn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one?
The InChIKey is MAPVGBIQGWPELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-3-4-6-16-7-5-14-9(2)13-8-10(12)11(14)15/h8H,3-7H2,1-2H3.
What are the key properties of 5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one?
5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one has a molecular weight of 289.17 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 66308593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).