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

C12H19BrN2O2 — CID 55237695

IUPAC5-bromo-1-octylpyrimidine-2,4-dione
SMILESCCCCCCCCn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C12H19BrN2O2/c1-2-3-4-5-6-7-8-15-9-10(13)11(16)14-12(15)17/h9H,2-8H2,1H3,(H,14,16,17)
InChIKeyYSNSKHSAXWGKJC-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.66
Rot. Bonds7

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

5-bromo-1-octylpyrimidine-2,4-dione (PubChem CID 55237695) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 5-bromo-1-octylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-octylpyrimidine-2,4-dione
PubChem CID55237695
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name5-bromo-1-octylpyrimidine-2,4-dione
SMILESCCCCCCCCn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C12H19BrN2O2/c1-2-3-4-5-6-7-8-15-9-10(13)11(16)14-12(15)17/h9H,2-8H2,1H3,(H,14,16,17)
InChIKeyYSNSKHSAXWGKJC-UHFFFAOYSA-N
XLogP2.66
TPSA54.86 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 ≤ 52.66
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-octylpyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-octylpyrimidine-2,4-dione (CID 55237695) is 5-bromo-1-octylpyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-octylpyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-octylpyrimidine-2,4-dione is CCCCCCCCn1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 5-bromo-1-octylpyrimidine-2,4-dione?
The InChIKey is YSNSKHSAXWGKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-2-3-4-5-6-7-8-15-9-10(13)11(16)14-12(15)17/h9H,2-8H2,1H3,(H,14,16,17).
What are the key properties of 5-bromo-1-octylpyrimidine-2,4-dione?
5-bromo-1-octylpyrimidine-2,4-dione has a molecular weight of 303.20 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-octylpyrimidine-2,4-dione is sourced from PubChem (CID 55237695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).