3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one

C9H13BrN2O — CID 64995808

IUPAC3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(C)CBr)cn1
InChIInChI=1S/C9H13BrN2O/c1-7(4-10)5-12-6-11-8(2)3-9(12)13/h3,6-7H,4-5H2,1-2H3
InChIKeyDTSLYGZCAUIAHO-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.58
Rot. Bonds3

About 3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one

3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one (PubChem CID 64995808) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one
PubChem CID64995808
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(C)CBr)cn1
InChIInChI=1S/C9H13BrN2O/c1-7(4-10)5-12-6-11-8(2)3-9(12)13/h3,6-7H,4-5H2,1-2H3
InChIKeyDTSLYGZCAUIAHO-UHFFFAOYSA-N
XLogP1.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.58
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)-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one (CID 64995808) is 3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(C)CBr)cn1.
What is the InChIKey of 3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one?
The InChIKey is DTSLYGZCAUIAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-7(4-10)5-12-6-11-8(2)3-9(12)13/h3,6-7H,4-5H2,1-2H3.
What are the key properties of 3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one?
3-(3-bromo-2-methylpropyl)-6-methylpyrimidin-4-one has a molecular weight of 245.12 g/mol, XLogP of 1.58, 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)-6-methylpyrimidin-4-one is sourced from PubChem (CID 64995808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).