5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one

C13H21BrN2O — CID 66308601

IUPAC5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one
SMILESCCCCC(CC)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C13H21BrN2O/c1-4-6-7-11(5-2)9-16-10(3)15-8-12(14)13(16)17/h8,11H,4-7,9H2,1-3H3
InChIKeyNEXFAPVTZPHSRG-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.53
Rot. Bonds6

About 5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one

5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one (PubChem CID 66308601) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one
PubChem CID66308601
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one
SMILESCCCCC(CC)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C13H21BrN2O/c1-4-6-7-11(5-2)9-16-10(3)15-8-12(14)13(16)17/h8,11H,4-7,9H2,1-3H3
InChIKeyNEXFAPVTZPHSRG-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.53
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-ethylhexyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one (CID 66308601) is 5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one is CCCCC(CC)Cn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one?
The InChIKey is NEXFAPVTZPHSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-4-6-7-11(5-2)9-16-10(3)15-8-12(14)13(16)17/h8,11H,4-7,9H2,1-3H3.
What are the key properties of 5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one?
5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one has a molecular weight of 301.23 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-ethylhexyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 66308601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).