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

C11H15BrN2O — CID 65001745

IUPAC3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1(CBr)CCCC1
InChIInChI=1S/C11H15BrN2O/c12-7-11(4-1-2-5-11)8-14-9-13-6-3-10(14)15/h3,6,9H,1-2,4-5,7-8H2
InChIKeyDTSFTQKCDMOHMP-UHFFFAOYSA-N
MW271.16 g/mol
LogP2.20
Rot. Bonds3

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

3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one (PubChem CID 65001745) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one
PubChem CID65001745
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1(CBr)CCCC1
InChIInChI=1S/C11H15BrN2O/c12-7-11(4-1-2-5-11)8-14-9-13-6-3-10(14)15/h3,6,9H,1-2,4-5,7-8H2
InChIKeyDTSFTQKCDMOHMP-UHFFFAOYSA-N
XLogP2.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.20
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)cyclopentyl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one (CID 65001745) is 3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one is O=c1ccncn1CC1(CBr)CCCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one?
The InChIKey is DTSFTQKCDMOHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c12-7-11(4-1-2-5-11)8-14-9-13-6-3-10(14)15/h3,6,9H,1-2,4-5,7-8H2.
What are the key properties of 3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one?
3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one has a molecular weight of 271.16 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 65001745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).