3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one

C14H21BrN2O — CID 65010392

IUPAC3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC2(CBr)CCCCCC2)cn1
InChIInChI=1S/C14H21BrN2O/c1-12-8-13(18)17(11-16-12)10-14(9-15)6-4-2-3-5-7-14/h8,11H,2-7,9-10H2,1H3
InChIKeyDHPKLPIBINSXNY-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.29
Rot. Bonds3

About 3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one

3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one (PubChem CID 65010392) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one
PubChem CID65010392
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC2(CBr)CCCCCC2)cn1
InChIInChI=1S/C14H21BrN2O/c1-12-8-13(18)17(11-16-12)10-14(9-15)6-4-2-3-5-7-14/h8,11H,2-7,9-10H2,1H3
InChIKeyDHPKLPIBINSXNY-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 3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one (CID 65010392) is 3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC2(CBr)CCCCCC2)cn1.
What is the InChIKey of 3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is DHPKLPIBINSXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-12-8-13(18)17(11-16-12)10-14(9-15)6-4-2-3-5-7-14/h8,11H,2-7,9-10H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one?
3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-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 3-[[1-(bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 65010392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).