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

C8H11BrN2O — CID 66310188

IUPAC5-bromo-3-(2-methylpropyl)pyrimidin-4-one
SMILESCC(C)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H11BrN2O/c1-6(2)4-11-5-10-3-7(9)8(11)12/h3,5-6H,4H2,1-2H3
InChIKeyBWQZIOVJTUABTF-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.66
Rot. Bonds2

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

5-bromo-3-(2-methylpropyl)pyrimidin-4-one (PubChem CID 66310188) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 5-bromo-3-(2-methylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-methylpropyl)pyrimidin-4-one
PubChem CID66310188
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name5-bromo-3-(2-methylpropyl)pyrimidin-4-one
SMILESCC(C)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H11BrN2O/c1-6(2)4-11-5-10-3-7(9)8(11)12/h3,5-6H,4H2,1-2H3
InChIKeyBWQZIOVJTUABTF-UHFFFAOYSA-N
XLogP1.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methylpropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-methylpropyl)pyrimidin-4-one (CID 66310188) is 5-bromo-3-(2-methylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-methylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-methylpropyl)pyrimidin-4-one is CC(C)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-methylpropyl)pyrimidin-4-one?
The InChIKey is BWQZIOVJTUABTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-6(2)4-11-5-10-3-7(9)8(11)12/h3,5-6H,4H2,1-2H3.
What are the key properties of 5-bromo-3-(2-methylpropyl)pyrimidin-4-one?
5-bromo-3-(2-methylpropyl)pyrimidin-4-one has a molecular weight of 231.09 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylpropyl)pyrimidin-4-one is sourced from PubChem (CID 66310188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).