5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one

C13H21BrN2O — CID 66308355

IUPAC5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one
SMILESCCCCC(CC)Cn1cnc(C)c(Br)c1=O
InChIInChI=1S/C13H21BrN2O/c1-4-6-7-11(5-2)8-16-9-15-10(3)12(14)13(16)17/h9,11H,4-8H2,1-3H3
InChIKeyROVQHTBVIRXLQN-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.53
Rot. Bonds6

About 5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one

5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one (PubChem CID 66308355) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one
PubChem CID66308355
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one
SMILESCCCCC(CC)Cn1cnc(C)c(Br)c1=O
InChIInChI=1S/C13H21BrN2O/c1-4-6-7-11(5-2)8-16-9-15-10(3)12(14)13(16)17/h9,11H,4-8H2,1-3H3
InChIKeyROVQHTBVIRXLQN-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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Related Compounds

5-Bromo-3-octyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510783
5-Bromo-3-hexyl-6-methylpyrimidin-4-one
CID 66307913
5-Bromo-3-(2-cyclopropylethyl)-6-methylpyrimidin-4-one
CID 66307921
5-Bromo-6-methyl-3-(2-methylbutyl)pyrimidin-4-one
CID 66307926
5-Bromo-3-(2-ethylhexyl)pyrimidin-4-one
CID 66308303
5-Bromo-3-decyl-6-methylpyrimidin-4-one
CID 66308354
5-Bromo-3-[2-(cyclopentylmethylamino)ethyl]-6-methylpyrimidin-4-one
CID 66308362
5-Bromo-3-heptyl-6-methylpyrimidin-4-one
CID 66308532
5-Bromo-6-methyl-3-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
CID 66308537
5-(5-Bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 66308764
5-Bromo-3-(3,3-dimethylbutyl)-6-methylpyrimidin-4-one
CID 66308766
5-Bromo-3-(cyclopropylmethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 66308767

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one (CID 66308355) is 5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one is CCCCC(CC)Cn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one?
The InChIKey is ROVQHTBVIRXLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-4-6-7-11(5-2)8-16-9-15-10(3)12(14)13(16)17/h9,11H,4-8H2,1-3H3.
What are the key properties of 5-bromo-3-(2-ethylhexyl)-6-methylpyrimidin-4-one?
5-bromo-3-(2-ethylhexyl)-6-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)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).