5-bromo-3-pent-4-enylpyrimidin-4-one

C9H11BrN2O — CID 66310204

IUPAC5-bromo-3-pent-4-enylpyrimidin-4-one
SMILESC=CCCCn1cncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O/c1-2-3-4-5-12-7-11-6-8(10)9(12)13/h2,6-7H,1,3-5H2
InChIKeyZIIJCIVBYJKKIN-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.97
Rot. Bonds4

About 5-bromo-3-pent-4-enylpyrimidin-4-one

5-bromo-3-pent-4-enylpyrimidin-4-one (PubChem CID 66310204) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 5-bromo-3-pent-4-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-pent-4-enylpyrimidin-4-one
PubChem CID66310204
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name5-bromo-3-pent-4-enylpyrimidin-4-one
SMILESC=CCCCn1cncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O/c1-2-3-4-5-12-7-11-6-8(10)9(12)13/h2,6-7H,1,3-5H2
InChIKeyZIIJCIVBYJKKIN-UHFFFAOYSA-N
XLogP1.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-pent-4-enylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-pent-4-enylpyrimidin-4-one (CID 66310204) is 5-bromo-3-pent-4-enylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-pent-4-enylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-pent-4-enylpyrimidin-4-one is C=CCCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-pent-4-enylpyrimidin-4-one?
The InChIKey is ZIIJCIVBYJKKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-2-3-4-5-12-7-11-6-8(10)9(12)13/h2,6-7H,1,3-5H2.
What are the key properties of 5-bromo-3-pent-4-enylpyrimidin-4-one?
5-bromo-3-pent-4-enylpyrimidin-4-one has a molecular weight of 243.10 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-pent-4-enylpyrimidin-4-one is sourced from PubChem (CID 66310204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).