3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one

C13H18BrIN2O — CID 66310543

IUPAC3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC1(CBr)CCCCCC1
InChIInChI=1S/C13H18BrIN2O/c14-8-13(5-3-1-2-4-6-13)9-17-10-16-7-11(15)12(17)18/h7,10H,1-6,8-9H2
InChIKeyLRUFMPJRZZGKQN-UHFFFAOYSA-N
MW425.11 g/mol
LogP3.58
Rot. Bonds3

About 3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one

3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one (PubChem CID 66310543) has the molecular formula C13H18BrIN2O and a molecular weight of 425.11 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one
PubChem CID66310543
Molecular FormulaC13H18BrIN2O
Molecular Weight425.11 g/mol
Exact Mass423.96
IUPAC Name3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC1(CBr)CCCCCC1
InChIInChI=1S/C13H18BrIN2O/c14-8-13(5-3-1-2-4-6-13)9-17-10-16-7-11(15)12(17)18/h7,10H,1-6,8-9H2
InChIKeyLRUFMPJRZZGKQN-UHFFFAOYSA-N
XLogP3.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.11
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one (CID 66310543) is 3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1CC1(CBr)CCCCCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one?
The InChIKey is LRUFMPJRZZGKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrIN2O/c14-8-13(5-3-1-2-4-6-13)9-17-10-16-7-11(15)12(17)18/h7,10H,1-6,8-9H2.
What are the key properties of 3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one?
3-[[1-(bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one has a molecular weight of 425.11 g/mol, XLogP of 3.58, 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]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).