3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one

C13H14BrN3O — CID 66309851

IUPAC3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCc1ccccc1N
InChIInChI=1S/C13H14BrN3O/c1-9-16-8-11(14)13(18)17(9)7-6-10-4-2-3-5-12(10)15/h2-5,8H,6-7,15H2,1H3
InChIKeyCTGGDGJZYGJGFR-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.14
Rot. Bonds3

About 3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one

3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one (PubChem CID 66309851) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one
PubChem CID66309851
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCc1ccccc1N
InChIInChI=1S/C13H14BrN3O/c1-9-16-8-11(14)13(18)17(9)7-6-10-4-2-3-5-12(10)15/h2-5,8H,6-7,15H2,1H3
InChIKeyCTGGDGJZYGJGFR-UHFFFAOYSA-N
XLogP2.14
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one (CID 66309851) is 3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCc1ccccc1N.
What is the InChIKey of 3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one?
The InChIKey is CTGGDGJZYGJGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-16-8-11(14)13(18)17(9)7-6-10-4-2-3-5-12(10)15/h2-5,8H,6-7,15H2,1H3.
What are the key properties of 3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one?
3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one has a molecular weight of 308.18 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66309851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).