5-bromo-1-hexylpyrimidine-2,4-dione

C10H15BrN2O2 — CID 55237112

IUPAC5-bromo-1-hexylpyrimidine-2,4-dione
SMILESCCCCCCn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C10H15BrN2O2/c1-2-3-4-5-6-13-7-8(11)9(14)12-10(13)15/h7H,2-6H2,1H3,(H,12,14,15)
InChIKeyXGNBSHBKKQMYIU-UHFFFAOYSA-N
MW275.15 g/mol
LogP1.88
Rot. Bonds5

About 5-bromo-1-hexylpyrimidine-2,4-dione

5-bromo-1-hexylpyrimidine-2,4-dione (PubChem CID 55237112) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 5-bromo-1-hexylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-hexylpyrimidine-2,4-dione
PubChem CID55237112
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name5-bromo-1-hexylpyrimidine-2,4-dione
SMILESCCCCCCn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C10H15BrN2O2/c1-2-3-4-5-6-13-7-8(11)9(14)12-10(13)15/h7H,2-6H2,1H3,(H,12,14,15)
InChIKeyXGNBSHBKKQMYIU-UHFFFAOYSA-N
XLogP1.88
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1-hexylpyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-hexylpyrimidine-2,4-dione (CID 55237112) is 5-bromo-1-hexylpyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-hexylpyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-hexylpyrimidine-2,4-dione is CCCCCCn1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 5-bromo-1-hexylpyrimidine-2,4-dione?
The InChIKey is XGNBSHBKKQMYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-2-3-4-5-6-13-7-8(11)9(14)12-10(13)15/h7H,2-6H2,1H3,(H,12,14,15).
What are the key properties of 5-bromo-1-hexylpyrimidine-2,4-dione?
5-bromo-1-hexylpyrimidine-2,4-dione has a molecular weight of 275.15 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-hexylpyrimidine-2,4-dione is sourced from PubChem (CID 55237112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).