3-[2-(bromomethyl)butyl]pyrimidin-4-one

C9H13BrN2O — CID 64995494

IUPAC3-[2-(bromomethyl)butyl]pyrimidin-4-one
SMILESCCC(CBr)Cn1cnccc1=O
InChIInChI=1S/C9H13BrN2O/c1-2-8(5-10)6-12-7-11-4-3-9(12)13/h3-4,7-8H,2,5-6H2,1H3
InChIKeySPYUKQZAIWPFIQ-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.66
Rot. Bonds4

About 3-[2-(bromomethyl)butyl]pyrimidin-4-one

3-[2-(bromomethyl)butyl]pyrimidin-4-one (PubChem CID 64995494) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 3-[2-(bromomethyl)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)butyl]pyrimidin-4-one
PubChem CID64995494
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name3-[2-(bromomethyl)butyl]pyrimidin-4-one
SMILESCCC(CBr)Cn1cnccc1=O
InChIInChI=1S/C9H13BrN2O/c1-2-8(5-10)6-12-7-11-4-3-9(12)13/h3-4,7-8H,2,5-6H2,1H3
InChIKeySPYUKQZAIWPFIQ-UHFFFAOYSA-N
XLogP1.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.66
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-[2-(bromomethyl)butyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(bromomethyl)butyl]pyrimidin-4-one (CID 64995494) is 3-[2-(bromomethyl)butyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(bromomethyl)butyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(bromomethyl)butyl]pyrimidin-4-one is CCC(CBr)Cn1cnccc1=O.
What is the InChIKey of 3-[2-(bromomethyl)butyl]pyrimidin-4-one?
The InChIKey is SPYUKQZAIWPFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-2-8(5-10)6-12-7-11-4-3-9(12)13/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 3-[2-(bromomethyl)butyl]pyrimidin-4-one?
3-[2-(bromomethyl)butyl]pyrimidin-4-one has a molecular weight of 245.12 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)butyl]pyrimidin-4-one is sourced from PubChem (CID 64995494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).