2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide

C15H13BrN4O2 — CID 166106426

IUPAC2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide
SMILESO=C(CN1CCc2cc(Br)ccc2C1=O)Nc1ncccn1
InChIInChI=1S/C15H13BrN4O2/c16-11-2-3-12-10(8-11)4-7-20(14(12)22)9-13(21)19-15-17-5-1-6-18-15/h1-3,5-6,8H,4,7,9H2,(H,17,18,19,21)
InChIKeyFSOCZWJCRNOZGV-UHFFFAOYSA-N
MW361.20 g/mol
LogP1.88
Rot. Bonds3

About 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide

2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide (PubChem CID 166106426) has the molecular formula C15H13BrN4O2 and a molecular weight of 361.20 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide
PubChem CID166106426
Molecular FormulaC15H13BrN4O2
Molecular Weight361.20 g/mol
Exact Mass360.02
IUPAC Name2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide
SMILESO=C(CN1CCc2cc(Br)ccc2C1=O)Nc1ncccn1
InChIInChI=1S/C15H13BrN4O2/c16-11-2-3-12-10(8-11)4-7-20(14(12)22)9-13(21)19-15-17-5-1-6-18-15/h1-3,5-6,8H,4,7,9H2,(H,17,18,19,21)
InChIKeyFSOCZWJCRNOZGV-UHFFFAOYSA-N
XLogP1.88
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide (CID 166106426) is 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide is O=C(CN1CCc2cc(Br)ccc2C1=O)Nc1ncccn1.
What is the InChIKey of 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide?
The InChIKey is FSOCZWJCRNOZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2/c16-11-2-3-12-10(8-11)4-7-20(14(12)22)9-13(21)19-15-17-5-1-6-18-15/h1-3,5-6,8H,4,7,9H2,(H,17,18,19,21).
What are the key properties of 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide?
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide has a molecular weight of 361.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 166106426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).