5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one

C9H13BrN2O2 — CID 66308127

IUPAC5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one
SMILESCCOCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H13BrN2O2/c1-3-14-5-4-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3
InChIKeyRHEAVJKWZACYQH-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.35
Rot. Bonds4

About 5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one

5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one (PubChem CID 66308127) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one
PubChem CID66308127
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one
SMILESCCOCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H13BrN2O2/c1-3-14-5-4-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3
InChIKeyRHEAVJKWZACYQH-UHFFFAOYSA-N
XLogP1.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.35
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-ethoxyethyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one (CID 66308127) is 5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one is CCOCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one?
The InChIKey is RHEAVJKWZACYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-3-14-5-4-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3.
What are the key properties of 5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one?
5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one has a molecular weight of 261.12 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).