5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one

C10H15BrN2O2 — CID 66310894

IUPAC5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one
SMILESCCOCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C10H15BrN2O2/c1-3-15-6-4-5-13-7-12-8(2)9(11)10(13)14/h7H,3-6H2,1-2H3
InChIKeyURZWOSRTJUAYNQ-UHFFFAOYSA-N
MW275.15 g/mol
LogP1.74
Rot. Bonds5

About 5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one

5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one (PubChem CID 66310894) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one
PubChem CID66310894
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one
SMILESCCOCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C10H15BrN2O2/c1-3-15-6-4-5-13-7-12-8(2)9(11)10(13)14/h7H,3-6H2,1-2H3
InChIKeyURZWOSRTJUAYNQ-UHFFFAOYSA-N
XLogP1.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 51.74
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-(3-ethoxypropyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one (CID 66310894) is 5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one is CCOCCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one?
The InChIKey is URZWOSRTJUAYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-3-15-6-4-5-13-7-12-8(2)9(11)10(13)14/h7H,3-6H2,1-2H3.
What are the key properties of 5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one?
5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one has a molecular weight of 275.15 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-ethoxypropyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).