5-bromo-3-(4-bromobutyl)pyrimidin-4-one

C8H10Br2N2O — CID 66309548

IUPAC5-bromo-3-(4-bromobutyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCCBr
InChIInChI=1S/C8H10Br2N2O/c9-3-1-2-4-12-6-11-5-7(10)8(12)13/h5-6H,1-4H2
InChIKeyJUHOEELPLNYIHQ-UHFFFAOYSA-N
MW309.99 g/mol
LogP2.18
Rot. Bonds4

About 5-bromo-3-(4-bromobutyl)pyrimidin-4-one

5-bromo-3-(4-bromobutyl)pyrimidin-4-one (PubChem CID 66309548) has the molecular formula C8H10Br2N2O and a molecular weight of 309.99 g/mol. Its IUPAC name is 5-bromo-3-(4-bromobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(4-bromobutyl)pyrimidin-4-one
PubChem CID66309548
Molecular FormulaC8H10Br2N2O
Molecular Weight309.99 g/mol
Exact Mass307.92
IUPAC Name5-bromo-3-(4-bromobutyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCCBr
InChIInChI=1S/C8H10Br2N2O/c9-3-1-2-4-12-6-11-5-7(10)8(12)13/h5-6H,1-4H2
InChIKeyJUHOEELPLNYIHQ-UHFFFAOYSA-N
XLogP2.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.99
LogP ≤ 52.18
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 5-bromo-3-(4-bromobutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(4-bromobutyl)pyrimidin-4-one (CID 66309548) is 5-bromo-3-(4-bromobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(4-bromobutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(4-bromobutyl)pyrimidin-4-one is O=c1c(Br)cncn1CCCCBr.
What is the InChIKey of 5-bromo-3-(4-bromobutyl)pyrimidin-4-one?
The InChIKey is JUHOEELPLNYIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br2N2O/c9-3-1-2-4-12-6-11-5-7(10)8(12)13/h5-6H,1-4H2.
What are the key properties of 5-bromo-3-(4-bromobutyl)pyrimidin-4-one?
5-bromo-3-(4-bromobutyl)pyrimidin-4-one has a molecular weight of 309.99 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-bromobutyl)pyrimidin-4-one is sourced from PubChem (CID 66309548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).