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

C17H15BrFN5O2 — CID 162731985

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ncc(F)cn2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C17H15BrFN5O2/c1-9(2)15-13-5-10(18)3-4-12(13)16(26)24(23-15)8-14(25)22-17-20-6-11(19)7-21-17/h3-7,9H,8H2,1-2H3,(H,20,21,22,25)
InChIKeyJJHMTJKMOOHZGU-UHFFFAOYSA-N
MW420.24 g/mol
LogP2.85
Rot. Bonds4

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

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 162731985) has the molecular formula C17H15BrFN5O2 and a molecular weight of 420.24 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID162731985
Molecular FormulaC17H15BrFN5O2
Molecular Weight420.24 g/mol
Exact Mass419.04
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ncc(F)cn2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C17H15BrFN5O2/c1-9(2)15-13-5-10(18)3-4-12(13)16(26)24(23-15)8-14(25)22-17-20-6-11(19)7-21-17/h3-7,9H,8H2,1-2H3,(H,20,21,22,25)
InChIKeyJJHMTJKMOOHZGU-UHFFFAOYSA-N
XLogP2.85
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide (CID 162731985) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide is CC(C)c1nn(CC(=O)Nc2ncc(F)cn2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is JJHMTJKMOOHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O2/c1-9(2)15-13-5-10(18)3-4-12(13)16(26)24(23-15)8-14(25)22-17-20-6-11(19)7-21-17/h3-7,9H,8H2,1-2H3,(H,20,21,22,25).
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 420.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 162731985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).