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

C12H17BrN2O — CID 65007344

IUPAC1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC2(CBr)CCC2)c(=O)n1
InChIInChI=1S/C12H17BrN2O/c1-9-6-10(2)15(11(16)14-9)8-12(7-13)4-3-5-12/h6H,3-5,7-8H2,1-2H3
InChIKeyBAULDPVPIGOYEY-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.43
Rot. Bonds3

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

1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 65007344) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one
PubChem CID65007344
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC2(CBr)CCC2)c(=O)n1
InChIInChI=1S/C12H17BrN2O/c1-9-6-10(2)15(11(16)14-9)8-12(7-13)4-3-5-12/h6H,3-5,7-8H2,1-2H3
InChIKeyBAULDPVPIGOYEY-UHFFFAOYSA-N
XLogP2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.43
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)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one (CID 65007344) is 1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC2(CBr)CCC2)c(=O)n1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is BAULDPVPIGOYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-9-6-10(2)15(11(16)14-9)8-12(7-13)4-3-5-12/h6H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one?
1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 285.18 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 65007344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).