5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one

C11H18BrN3O2 — CID 66308568

IUPAC5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCOCCCNCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C11H18BrN3O2/c1-9-10(12)11(16)15(8-14-9)6-5-13-4-3-7-17-2/h8,13H,3-7H2,1-2H3
InChIKeyOCDAOSQMYVOBDR-UHFFFAOYSA-N
MW304.19 g/mol
LogP0.94
Rot. Bonds7

About 5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one

5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one (PubChem CID 66308568) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one
PubChem CID66308568
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCOCCCNCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C11H18BrN3O2/c1-9-10(12)11(16)15(8-14-9)6-5-13-4-3-7-17-2/h8,13H,3-7H2,1-2H3
InChIKeyOCDAOSQMYVOBDR-UHFFFAOYSA-N
XLogP0.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one (CID 66308568) is 5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one is COCCCNCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is OCDAOSQMYVOBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-9-10(12)11(16)15(8-14-9)6-5-13-4-3-7-17-2/h8,13H,3-7H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-(3-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 304.19 g/mol, XLogP of 0.94, 7 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-methoxypropylamino)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).