5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one

C10H14BrClN2O — CID 66309599

IUPAC5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCCCCl)c(=O)c1Br
InChIInChI=1S/C10H14BrClN2O/c1-8-9(11)10(15)14(7-13-8)6-4-2-3-5-12/h7H,2-6H2,1H3
InChIKeyXBUSIJJCRHHBPI-UHFFFAOYSA-N
MW293.59 g/mol
LogP2.72
Rot. Bonds5

About 5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one

5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one (PubChem CID 66309599) has the molecular formula C10H14BrClN2O and a molecular weight of 293.59 g/mol. Its IUPAC name is 5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one
PubChem CID66309599
Molecular FormulaC10H14BrClN2O
Molecular Weight293.59 g/mol
Exact Mass292.00
IUPAC Name5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCCCCl)c(=O)c1Br
InChIInChI=1S/C10H14BrClN2O/c1-8-9(11)10(15)14(7-13-8)6-4-2-3-5-12/h7H,2-6H2,1H3
InChIKeyXBUSIJJCRHHBPI-UHFFFAOYSA-N
XLogP2.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.59
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one (CID 66309599) is 5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one is Cc1ncn(CCCCCCl)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one?
The InChIKey is XBUSIJJCRHHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrClN2O/c1-8-9(11)10(15)14(7-13-8)6-4-2-3-5-12/h7H,2-6H2,1H3.
What are the key properties of 5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one?
5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one has a molecular weight of 293.59 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).