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

C13H18Br2N2O — CID 66308904

IUPAC5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1(CBr)CCCCCC1
InChIInChI=1S/C13H18Br2N2O/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
InChIKeyZFGSYPCGAQHSOW-UHFFFAOYSA-N
MW378.11 g/mol
LogP3.74
Rot. Bonds3

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

5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one (PubChem CID 66308904) has the molecular formula C13H18Br2N2O and a molecular weight of 378.11 g/mol. Its IUPAC name is 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one
PubChem CID66308904
Molecular FormulaC13H18Br2N2O
Molecular Weight378.11 g/mol
Exact Mass375.98
IUPAC Name5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1(CBr)CCCCCC1
InChIInChI=1S/C13H18Br2N2O/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
InChIKeyZFGSYPCGAQHSOW-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.11
LogP ≤ 53.74
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]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one (CID 66308904) is 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one is O=c1c(Br)cncn1CC1(CBr)CCCCCC1.
What is the InChIKey of 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one?
The InChIKey is ZFGSYPCGAQHSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O/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 5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one?
5-bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one has a molecular weight of 378.11 g/mol, XLogP of 3.74, 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]pyrimidin-4-one is sourced from PubChem (CID 66308904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).