1-(4-bromobutyl)pyrimidin-2-one

C8H11BrN2O — CID 43165112

IUPAC1-(4-bromobutyl)pyrimidin-2-one
SMILESO=c1ncccn1CCCCBr
InChIInChI=1S/C8H11BrN2O/c9-4-1-2-6-11-7-3-5-10-8(11)12/h3,5,7H,1-2,4,6H2
InChIKeyCBGIASGETLXXDF-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.42
Rot. Bonds4

About 1-(4-bromobutyl)pyrimidin-2-one

1-(4-bromobutyl)pyrimidin-2-one (PubChem CID 43165112) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 1-(4-bromobutyl)pyrimidin-2-one.

Molecular Properties

Compound Name1-(4-bromobutyl)pyrimidin-2-one
PubChem CID43165112
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name1-(4-bromobutyl)pyrimidin-2-one
SMILESO=c1ncccn1CCCCBr
InChIInChI=1S/C8H11BrN2O/c9-4-1-2-6-11-7-3-5-10-8(11)12/h3,5,7H,1-2,4,6H2
InChIKeyCBGIASGETLXXDF-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)pyrimidin-2-one?
The IUPAC name of 1-(4-bromobutyl)pyrimidin-2-one (CID 43165112) is 1-(4-bromobutyl)pyrimidin-2-one.
What is the SMILES notation for 1-(4-bromobutyl)pyrimidin-2-one?
The canonical SMILES for 1-(4-bromobutyl)pyrimidin-2-one is O=c1ncccn1CCCCBr.
What is the InChIKey of 1-(4-bromobutyl)pyrimidin-2-one?
The InChIKey is CBGIASGETLXXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c9-4-1-2-6-11-7-3-5-10-8(11)12/h3,5,7H,1-2,4,6H2.
What are the key properties of 1-(4-bromobutyl)pyrimidin-2-one?
1-(4-bromobutyl)pyrimidin-2-one has a molecular weight of 231.09 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)pyrimidin-2-one is sourced from PubChem (CID 43165112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).