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

C13H20BrN3O — CID 66307992

IUPAC5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNCC1CCCC1
InChIInChI=1S/C13H20BrN3O/c1-10-16-9-12(14)13(18)17(10)7-6-15-8-11-4-2-3-5-11/h9,11,15H,2-8H2,1H3
InChIKeyUDMKZFKVEYSOKW-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.09
Rot. Bonds5

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

5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one (PubChem CID 66307992) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one
PubChem CID66307992
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNCC1CCCC1
InChIInChI=1S/C13H20BrN3O/c1-10-16-9-12(14)13(18)17(10)7-6-15-8-11-4-2-3-5-11/h9,11,15H,2-8H2,1H3
InChIKeyUDMKZFKVEYSOKW-UHFFFAOYSA-N
XLogP2.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.09
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-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one (CID 66307992) is 5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCNCC1CCCC1.
What is the InChIKey of 5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one?
The InChIKey is UDMKZFKVEYSOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-10-16-9-12(14)13(18)17(10)7-6-15-8-11-4-2-3-5-11/h9,11,15H,2-8H2,1H3.
What are the key properties of 5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one has a molecular weight of 314.23 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66307992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).