2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide

C17H15BrN4O2 — CID 163371396

IUPAC2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)Nc1ncccn1
InChIInChI=1S/C17H15BrN4O2/c18-11-2-3-12-13(8-11)17(4-5-17)10-22(15(12)24)9-14(23)21-16-19-6-1-7-20-16/h1-3,6-8H,4-5,9-10H2,(H,19,20,21,23)
InChIKeyBJTGGPDUMVCKOP-UHFFFAOYSA-N
MW387.24 g/mol
LogP2.37
Rot. Bonds3

About 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide (PubChem CID 163371396) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
PubChem CID163371396
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)Nc1ncccn1
InChIInChI=1S/C17H15BrN4O2/c18-11-2-3-12-13(8-11)17(4-5-17)10-22(15(12)24)9-14(23)21-16-19-6-1-7-20-16/h1-3,6-8H,4-5,9-10H2,(H,19,20,21,23)
InChIKeyBJTGGPDUMVCKOP-UHFFFAOYSA-N
XLogP2.37
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 52.37
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-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide (CID 163371396) is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide is O=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)Nc1ncccn1.
What is the InChIKey of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide?
The InChIKey is BJTGGPDUMVCKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c18-11-2-3-12-13(8-11)17(4-5-17)10-22(15(12)24)9-14(23)21-16-19-6-1-7-20-16/h1-3,6-8H,4-5,9-10H2,(H,19,20,21,23).
What are the key properties of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide?
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide has a molecular weight of 387.24 g/mol, XLogP of 2.37, 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-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 163371396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).