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

C13H19BrN2O — CID 65010199

IUPAC3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1(CBr)CCCCCC1
InChIInChI=1S/C13H19BrN2O/c14-9-13(6-3-1-2-4-7-13)10-16-11-15-8-5-12(16)17/h5,8,11H,1-4,6-7,9-10H2
InChIKeyQPTMQEDUCYVDJJ-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.98
Rot. Bonds3

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

3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one (PubChem CID 65010199) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one
PubChem CID65010199
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1(CBr)CCCCCC1
InChIInChI=1S/C13H19BrN2O/c14-9-13(6-3-1-2-4-7-13)10-16-11-15-8-5-12(16)17/h5,8,11H,1-4,6-7,9-10H2
InChIKeyQPTMQEDUCYVDJJ-UHFFFAOYSA-N
XLogP2.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(Bromomethyl)-2-ethylbutyl]pyrimidin-4-one
CID 64998459
3-[[1-(Bromomethyl)cyclopentyl]methyl]pyrimidin-4-one
CID 65001745
3-[[1-(Bromomethyl)cyclohexyl]methyl]pyrimidin-4-one
CID 65002541
3-[2-(Bromomethyl)-2-propylpentyl]pyrimidin-4-one
CID 65006177
3-[[1-(Bromomethyl)cyclobutyl]methyl]pyrimidin-4-one
CID 65008044
3-[[1-(Bromomethyl)cycloheptyl]methyl]-6-methylpyrimidin-4-one
CID 65010392
3-[[1-(Bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one
CID 66307799
5-Bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one
CID 66308904
5-Bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one
CID 66309546
5-Bromo-3-[[1-(bromomethyl)cycloheptyl]methyl]-2-methylpyrimidin-4-one
CID 66309647
5-Bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one
CID 66309759
3-[[1-(Bromomethyl)cycloheptyl]methyl]-5-iodopyrimidin-4-one
CID 66310543

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one (CID 65010199) is 3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one is O=c1ccncn1CC1(CBr)CCCCCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one?
The InChIKey is QPTMQEDUCYVDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c14-9-13(6-3-1-2-4-7-13)10-16-11-15-8-5-12(16)17/h5,8,11H,1-4,6-7,9-10H2.
What are the key properties of 3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one?
3-[[1-(bromomethyl)cycloheptyl]methyl]pyrimidin-4-one has a molecular weight of 299.21 g/mol, XLogP of 2.98, 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]pyrimidin-4-one is sourced from PubChem (CID 65010199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).