5-bromo-2-butan-2-yl-1H-pyrimidin-6-one

C8H11BrN2O — CID 66315530

IUPAC5-bromo-2-butan-2-yl-1H-pyrimidin-6-one
SMILESCCC(C)c1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C8H11BrN2O/c1-3-5(2)7-10-4-6(9)8(12)11-7/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyFMPJYGLHQZBMSI-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.05
Rot. Bonds2

About 5-bromo-2-butan-2-yl-1H-pyrimidin-6-one

5-bromo-2-butan-2-yl-1H-pyrimidin-6-one (PubChem CID 66315530) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 5-bromo-2-butan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-butan-2-yl-1H-pyrimidin-6-one
PubChem CID66315530
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name5-bromo-2-butan-2-yl-1H-pyrimidin-6-one
SMILESCCC(C)c1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C8H11BrN2O/c1-3-5(2)7-10-4-6(9)8(12)11-7/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyFMPJYGLHQZBMSI-UHFFFAOYSA-N
XLogP2.05
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-butan-2-yl-1H-pyrimidin-6-one (CID 66315530) is 5-bromo-2-butan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-butan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-butan-2-yl-1H-pyrimidin-6-one is CCC(C)c1ncc(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-butan-2-yl-1H-pyrimidin-6-one?
The InChIKey is FMPJYGLHQZBMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-3-5(2)7-10-4-6(9)8(12)11-7/h4-5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 5-bromo-2-butan-2-yl-1H-pyrimidin-6-one?
5-bromo-2-butan-2-yl-1H-pyrimidin-6-one has a molecular weight of 231.09 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 66315530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).