5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one

C14H20Br2N2O — CID 66309647

IUPAC5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC1(CBr)CCCCCC1
InChIInChI=1S/C14H20Br2N2O/c1-11-17-8-12(16)13(19)18(11)10-14(9-15)6-4-2-3-5-7-14/h8H,2-7,9-10H2,1H3
InChIKeyXBNAKFKLVMXUOH-UHFFFAOYSA-N
MW392.14 g/mol
LogP4.05
Rot. Bonds3

About 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one

5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one (PubChem CID 66309647) has the molecular formula C14H20Br2N2O and a molecular weight of 392.14 g/mol. Its IUPAC name is 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one
PubChem CID66309647
Molecular FormulaC14H20Br2N2O
Molecular Weight392.14 g/mol
Exact Mass389.99
IUPAC Name5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC1(CBr)CCCCCC1
InChIInChI=1S/C14H20Br2N2O/c1-11-17-8-12(16)13(19)18(11)10-14(9-15)6-4-2-3-5-7-14/h8H,2-7,9-10H2,1H3
InChIKeyXBNAKFKLVMXUOH-UHFFFAOYSA-N
XLogP4.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.14
LogP ≤ 54.05
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-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one (CID 66309647) is 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CC1(CBr)CCCCCC1.
What is the InChIKey of 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one?
The InChIKey is XBNAKFKLVMXUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2O/c1-11-17-8-12(16)13(19)18(11)10-14(9-15)6-4-2-3-5-7-14/h8H,2-7,9-10H2,1H3.
What are the key properties of 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one?
5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one has a molecular weight of 392.14 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66309647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).