5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one

C12H19BrN2O2 — CID 114676161

IUPAC5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one
SMILESCCCCCCC(C)Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H19BrN2O2/c1-3-4-5-6-7-9(2)17-12-10(13)11(16)14-8-15-12/h8-9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyCKMIWCAYABHSHJ-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.27
Rot. Bonds7

About 5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one

5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one (PubChem CID 114676161) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one
PubChem CID114676161
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one
SMILESCCCCCCC(C)Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H19BrN2O2/c1-3-4-5-6-7-9(2)17-12-10(13)11(16)14-8-15-12/h8-9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyCKMIWCAYABHSHJ-UHFFFAOYSA-N
XLogP3.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.27
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-4-octan-2-yloxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one (CID 114676161) is 5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one is CCCCCCC(C)Oc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one?
The InChIKey is CKMIWCAYABHSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-3-4-5-6-7-9(2)17-12-10(13)11(16)14-8-15-12/h8-9H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one?
5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one has a molecular weight of 303.20 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-octan-2-yloxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114676161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).