3-(3-bromo-2-methylpropyl)pyrimidin-4-one

C8H11BrN2O — CID 64995812

IUPAC3-(3-bromo-2-methylpropyl)pyrimidin-4-one
SMILESCC(CBr)Cn1cnccc1=O
InChIInChI=1S/C8H11BrN2O/c1-7(4-9)5-11-6-10-3-2-8(11)12/h2-3,6-7H,4-5H2,1H3
InChIKeyZATQRRLATOINQE-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.27
Rot. Bonds3

About 3-(3-bromo-2-methylpropyl)pyrimidin-4-one

3-(3-bromo-2-methylpropyl)pyrimidin-4-one (PubChem CID 64995812) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 3-(3-bromo-2-methylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-bromo-2-methylpropyl)pyrimidin-4-one
PubChem CID64995812
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name3-(3-bromo-2-methylpropyl)pyrimidin-4-one
SMILESCC(CBr)Cn1cnccc1=O
InChIInChI=1S/C8H11BrN2O/c1-7(4-9)5-11-6-10-3-2-8(11)12/h2-3,6-7H,4-5H2,1H3
InChIKeyZATQRRLATOINQE-UHFFFAOYSA-N
XLogP1.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.27
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-(3-bromo-2-methylpropyl)pyrimidin-4-one?
The IUPAC name of 3-(3-bromo-2-methylpropyl)pyrimidin-4-one (CID 64995812) is 3-(3-bromo-2-methylpropyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-bromo-2-methylpropyl)pyrimidin-4-one?
The canonical SMILES for 3-(3-bromo-2-methylpropyl)pyrimidin-4-one is CC(CBr)Cn1cnccc1=O.
What is the InChIKey of 3-(3-bromo-2-methylpropyl)pyrimidin-4-one?
The InChIKey is ZATQRRLATOINQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-7(4-9)5-11-6-10-3-2-8(11)12/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 3-(3-bromo-2-methylpropyl)pyrimidin-4-one?
3-(3-bromo-2-methylpropyl)pyrimidin-4-one has a molecular weight of 231.09 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylpropyl)pyrimidin-4-one is sourced from PubChem (CID 64995812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).