2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide

C17H14BrF2N5O2 — CID 162731916

IUPAC2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2c(F)cc(Br)cc12
InChIInChI=1S/C17H14BrF2N5O2/c1-8(2)15-10-3-9(18)4-11(19)14(10)17(27)25(24-15)6-13(26)23-16-12(20)5-21-7-22-16/h3-5,7-8H,6H2,1-2H3,(H,21,22,23,26)
InChIKeyLAYKWFQUNFQMLM-UHFFFAOYSA-N
MW438.23 g/mol
LogP2.99
Rot. Bonds4

About 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide

2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide (PubChem CID 162731916) has the molecular formula C17H14BrF2N5O2 and a molecular weight of 438.23 g/mol. Its IUPAC name is 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide
PubChem CID162731916
Molecular FormulaC17H14BrF2N5O2
Molecular Weight438.23 g/mol
Exact Mass437.03
IUPAC Name2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2c(F)cc(Br)cc12
InChIInChI=1S/C17H14BrF2N5O2/c1-8(2)15-10-3-9(18)4-11(19)14(10)17(27)25(24-15)6-13(26)23-16-12(20)5-21-7-22-16/h3-5,7-8H,6H2,1-2H3,(H,21,22,23,26)
InChIKeyLAYKWFQUNFQMLM-UHFFFAOYSA-N
XLogP2.99
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide?
The IUPAC name of 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide (CID 162731916) is 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide?
The canonical SMILES for 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide is CC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2c(F)cc(Br)cc12.
What is the InChIKey of 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide?
The InChIKey is LAYKWFQUNFQMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N5O2/c1-8(2)15-10-3-9(18)4-11(19)14(10)17(27)25(24-15)6-13(26)23-16-12(20)5-21-7-22-16/h3-5,7-8H,6H2,1-2H3,(H,21,22,23,26).
What are the key properties of 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide?
2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide has a molecular weight of 438.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide is sourced from PubChem (CID 162731916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).