1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one

C10H13BrN2O — CID 66320015

IUPAC1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1ncncc1Br
InChIInChI=1S/C10H13BrN2O/c1-10(2,3)9(14)4-8-7(11)5-12-6-13-8/h5-6H,4H2,1-3H3
InChIKeyYAWUCQJOLLWSLI-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.40
Rot. Bonds2

About 1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one

1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one (PubChem CID 66320015) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one
PubChem CID66320015
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1ncncc1Br
InChIInChI=1S/C10H13BrN2O/c1-10(2,3)9(14)4-8-7(11)5-12-6-13-8/h5-6H,4H2,1-3H3
InChIKeyYAWUCQJOLLWSLI-UHFFFAOYSA-N
XLogP2.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one (CID 66320015) is 1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1ncncc1Br.
What is the InChIKey of 1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The InChIKey is YAWUCQJOLLWSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-10(2,3)9(14)4-8-7(11)5-12-6-13-8/h5-6H,4H2,1-3H3.
What are the key properties of 1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one?
1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one has a molecular weight of 257.13 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-4-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 66320015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).