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

C8H10BrClN2O — CID 66308272

IUPAC5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one
SMILESCC(CCl)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H10BrClN2O/c1-6(2-10)4-12-5-11-3-7(9)8(12)13/h3,5-6H,2,4H2,1H3
InChIKeyXPWOJABBYPUTGK-UHFFFAOYSA-N
MW265.54 g/mol
LogP1.88
Rot. Bonds3

About 5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one

5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one (PubChem CID 66308272) has the molecular formula C8H10BrClN2O and a molecular weight of 265.54 g/mol. Its IUPAC name is 5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one
PubChem CID66308272
Molecular FormulaC8H10BrClN2O
Molecular Weight265.54 g/mol
Exact Mass263.97
IUPAC Name5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one
SMILESCC(CCl)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H10BrClN2O/c1-6(2-10)4-12-5-11-3-7(9)8(12)13/h3,5-6H,2,4H2,1H3
InChIKeyXPWOJABBYPUTGK-UHFFFAOYSA-N
XLogP1.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.54
LogP ≤ 51.88
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 5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one (CID 66308272) is 5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one is CC(CCl)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one?
The InChIKey is XPWOJABBYPUTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2O/c1-6(2-10)4-12-5-11-3-7(9)8(12)13/h3,5-6H,2,4H2,1H3.
What are the key properties of 5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one?
5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one has a molecular weight of 265.54 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one is sourced from PubChem (CID 66308272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).