5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one

C13H13BrN2O — CID 66307969

IUPAC5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCc1ccccc1
InChIInChI=1S/C13H13BrN2O/c1-10-15-9-12(14)13(17)16(10)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyBIGYSTWRAKFJSY-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.56
Rot. Bonds3

About 5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one

5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 66307969) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID66307969
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCc1ccccc1
InChIInChI=1S/C13H13BrN2O/c1-10-15-9-12(14)13(17)16(10)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyBIGYSTWRAKFJSY-UHFFFAOYSA-N
XLogP2.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 66307969) is 5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCc1ccccc1.
What is the InChIKey of 5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is BIGYSTWRAKFJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-10-15-9-12(14)13(17)16(10)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 293.16 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 66307969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).