5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one

C11H18BrN3O2 — CID 66309156

IUPAC5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one
SMILESCOCCNCCCCn1cncc(Br)c1=O
InChIInChI=1S/C11H18BrN3O2/c1-17-7-5-13-4-2-3-6-15-9-14-8-10(12)11(15)16/h8-9,13H,2-7H2,1H3
InChIKeyGFHKRBWMTLGYGC-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.02
Rot. Bonds8

About 5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one

5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one (PubChem CID 66309156) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one
PubChem CID66309156
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one
SMILESCOCCNCCCCn1cncc(Br)c1=O
InChIInChI=1S/C11H18BrN3O2/c1-17-7-5-13-4-2-3-6-15-9-14-8-10(12)11(15)16/h8-9,13H,2-7H2,1H3
InChIKeyGFHKRBWMTLGYGC-UHFFFAOYSA-N
XLogP1.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.02
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-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one (CID 66309156) is 5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one is COCCNCCCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one?
The InChIKey is GFHKRBWMTLGYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-17-7-5-13-4-2-3-6-15-9-14-8-10(12)11(15)16/h8-9,13H,2-7H2,1H3.
What are the key properties of 5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one?
5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one has a molecular weight of 304.19 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(2-methoxyethylamino)butyl]pyrimidin-4-one is sourced from PubChem (CID 66309156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).