1-(3-bromopropyl)pyrimidin-2-one

C7H9BrN2O — CID 43135371

IUPAC1-(3-bromopropyl)pyrimidin-2-one
SMILESO=c1ncccn1CCCBr
InChIInChI=1S/C7H9BrN2O/c8-3-1-5-10-6-2-4-9-7(10)11/h2,4,6H,1,3,5H2
InChIKeyMOTZADPDXCCVAS-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.03
Rot. Bonds3

About 1-(3-bromopropyl)pyrimidin-2-one

1-(3-bromopropyl)pyrimidin-2-one (PubChem CID 43135371) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 1-(3-bromopropyl)pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-bromopropyl)pyrimidin-2-one
PubChem CID43135371
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name1-(3-bromopropyl)pyrimidin-2-one
SMILESO=c1ncccn1CCCBr
InChIInChI=1S/C7H9BrN2O/c8-3-1-5-10-6-2-4-9-7(10)11/h2,4,6H,1,3,5H2
InChIKeyMOTZADPDXCCVAS-UHFFFAOYSA-N
XLogP1.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.03
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 1-(3-bromopropyl)pyrimidin-2-one?
The IUPAC name of 1-(3-bromopropyl)pyrimidin-2-one (CID 43135371) is 1-(3-bromopropyl)pyrimidin-2-one.
What is the SMILES notation for 1-(3-bromopropyl)pyrimidin-2-one?
The canonical SMILES for 1-(3-bromopropyl)pyrimidin-2-one is O=c1ncccn1CCCBr.
What is the InChIKey of 1-(3-bromopropyl)pyrimidin-2-one?
The InChIKey is MOTZADPDXCCVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c8-3-1-5-10-6-2-4-9-7(10)11/h2,4,6H,1,3,5H2.
What are the key properties of 1-(3-bromopropyl)pyrimidin-2-one?
1-(3-bromopropyl)pyrimidin-2-one has a molecular weight of 217.07 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)pyrimidin-2-one is sourced from PubChem (CID 43135371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).