1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one

C14H21BrN2O — CID 65010098

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CC2(CBr)CCCCCC2)c1
InChIInChI=1S/C14H21BrN2O/c1-12-8-16-13(18)17(9-12)11-14(10-15)6-4-2-3-5-7-14/h8-9H,2-7,10-11H2,1H3
InChIKeyHOSOBVXZCBKMBN-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.29
Rot. Bonds3

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one

1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one (PubChem CID 65010098) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one
PubChem CID65010098
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CC2(CBr)CCCCCC2)c1
InChIInChI=1S/C14H21BrN2O/c1-12-8-16-13(18)17(9-12)11-14(10-15)6-4-2-3-5-7-14/h8-9H,2-7,10-11H2,1H3
InChIKeyHOSOBVXZCBKMBN-UHFFFAOYSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.29
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]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one (CID 65010098) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(CC2(CBr)CCCCCC2)c1.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one?
The InChIKey is HOSOBVXZCBKMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-12-8-16-13(18)17(9-12)11-14(10-15)6-4-2-3-5-7-14/h8-9H,2-7,10-11H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one?
1-[[1-(bromomethyl)cycloheptyl]methyl]-5-methylpyrimidin-2-one has a molecular weight of 313.24 g/mol, XLogP of 3.29, 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]-5-methylpyrimidin-2-one is sourced from PubChem (CID 65010098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).