5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one

C12H20BrN3O2 — CID 66310747

IUPAC5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCCOCCCNCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C12H20BrN3O2/c1-3-18-8-4-5-14-6-7-16-10(2)15-9-11(13)12(16)17/h9,14H,3-8H2,1-2H3
InChIKeyXKFOLULRBPXAHJ-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.33
Rot. Bonds8

About 5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one

5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one (PubChem CID 66310747) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one
PubChem CID66310747
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCCOCCCNCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C12H20BrN3O2/c1-3-18-8-4-5-14-6-7-16-10(2)15-9-11(13)12(16)17/h9,14H,3-8H2,1-2H3
InChIKeyXKFOLULRBPXAHJ-UHFFFAOYSA-N
XLogP1.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one (CID 66310747) is 5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one is CCOCCCNCCn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one?
The InChIKey is XKFOLULRBPXAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-3-18-8-4-5-14-6-7-16-10(2)15-9-11(13)12(16)17/h9,14H,3-8H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one has a molecular weight of 318.22 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3-ethoxypropylamino)ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66310747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).