1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one

C15H23BrN2O — CID 65010293

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC2(CBr)CCCCCC2)c(=O)n1
InChIInChI=1S/C15H23BrN2O/c1-12-9-13(2)18(14(19)17-12)11-15(10-16)7-5-3-4-6-8-15/h9H,3-8,10-11H2,1-2H3
InChIKeyVYOPOBDGVVNWFJ-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.60
Rot. Bonds3

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one

1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 65010293) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one
PubChem CID65010293
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC2(CBr)CCCCCC2)c(=O)n1
InChIInChI=1S/C15H23BrN2O/c1-12-9-13(2)18(14(19)17-12)11-15(10-16)7-5-3-4-6-8-15/h9H,3-8,10-11H2,1-2H3
InChIKeyVYOPOBDGVVNWFJ-UHFFFAOYSA-N
XLogP3.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.60
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 1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one (CID 65010293) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC2(CBr)CCCCCC2)c(=O)n1.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is VYOPOBDGVVNWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-12-9-13(2)18(14(19)17-12)11-15(10-16)7-5-3-4-6-8-15/h9H,3-8,10-11H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one?
1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 327.27 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 65010293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).