1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione

C11H17BrN2O2 — CID 2783722

IUPAC1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCCBr
InChIInChI=1S/C11H17BrN2O2/c1-9-8-10(15)13(2)11(16)14(9)7-5-3-4-6-12/h8H,3-7H2,1-2H3
InChIKeyIQMWBLSTCOHJDA-UHFFFAOYSA-N
MW289.17 g/mol
LogP1.42
Rot. Bonds5

About 1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione

1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione (PubChem CID 2783722) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione
PubChem CID2783722
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCCBr
InChIInChI=1S/C11H17BrN2O2/c1-9-8-10(15)13(2)11(16)14(9)7-5-3-4-6-12/h8H,3-7H2,1-2H3
InChIKeyIQMWBLSTCOHJDA-UHFFFAOYSA-N
XLogP1.42
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione (CID 2783722) is 1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCCCBr.
What is the InChIKey of 1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione?
The InChIKey is IQMWBLSTCOHJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-9-8-10(15)13(2)11(16)14(9)7-5-3-4-6-12/h8H,3-7H2,1-2H3.
What are the key properties of 1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione?
1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione has a molecular weight of 289.17 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentyl)-3,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2783722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).