5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one

C11H18BrN3O — CID 66309474

IUPAC5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one
SMILESCCNCCCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C11H18BrN3O/c1-3-13-6-4-5-7-15-9(2)14-8-10(12)11(15)16/h8,13H,3-7H2,1-2H3
InChIKeyKVMXFSFPSQSNJL-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.70
Rot. Bonds6

About 5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one

5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one (PubChem CID 66309474) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one
PubChem CID66309474
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one
SMILESCCNCCCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C11H18BrN3O/c1-3-13-6-4-5-7-15-9(2)14-8-10(12)11(15)16/h8,13H,3-7H2,1-2H3
InChIKeyKVMXFSFPSQSNJL-UHFFFAOYSA-N
XLogP1.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one (CID 66309474) is 5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one is CCNCCCCn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one?
The InChIKey is KVMXFSFPSQSNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-3-13-6-4-5-7-15-9(2)14-8-10(12)11(15)16/h8,13H,3-7H2,1-2H3.
What are the key properties of 5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one?
5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one has a molecular weight of 288.19 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66309474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).