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

C8H10BrClN2O — CID 66310012

IUPAC5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCCl)c(=O)c1Br
InChIInChI=1S/C8H10BrClN2O/c1-6-7(9)8(13)12(5-11-6)4-2-3-10/h5H,2-4H2,1H3
InChIKeyMXGRKCKMFJONKM-UHFFFAOYSA-N
MW265.54 g/mol
LogP1.94
Rot. Bonds3

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

5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one (PubChem CID 66310012) has the molecular formula C8H10BrClN2O and a molecular weight of 265.54 g/mol. Its IUPAC name is 5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one
PubChem CID66310012
Molecular FormulaC8H10BrClN2O
Molecular Weight265.54 g/mol
Exact Mass263.97
IUPAC Name5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCCl)c(=O)c1Br
InChIInChI=1S/C8H10BrClN2O/c1-6-7(9)8(13)12(5-11-6)4-2-3-10/h5H,2-4H2,1H3
InChIKeyMXGRKCKMFJONKM-UHFFFAOYSA-N
XLogP1.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.54
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one (CID 66310012) is 5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one is Cc1ncn(CCCCl)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one?
The InChIKey is MXGRKCKMFJONKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2O/c1-6-7(9)8(13)12(5-11-6)4-2-3-10/h5H,2-4H2,1H3.
What are the key properties of 5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one?
5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one has a molecular weight of 265.54 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).