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

C18H17BrFN5O2 — CID 162432198

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide
SMILESCC(C)c1nn(C(C)C(=O)Nc2ncncc2F)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H17BrFN5O2/c1-9(2)15-13-6-11(19)4-5-12(13)18(27)25(24-15)10(3)17(26)23-16-14(20)7-21-8-22-16/h4-10H,1-3H3,(H,21,22,23,26)
InChIKeyJQMCURFZKPSKBV-UHFFFAOYSA-N
MW434.27 g/mol
LogP3.41
Rot. Bonds4

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

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide (PubChem CID 162432198) has the molecular formula C18H17BrFN5O2 and a molecular weight of 434.27 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide
PubChem CID162432198
Molecular FormulaC18H17BrFN5O2
Molecular Weight434.27 g/mol
Exact Mass433.05
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide
SMILESCC(C)c1nn(C(C)C(=O)Nc2ncncc2F)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H17BrFN5O2/c1-9(2)15-13-6-11(19)4-5-12(13)18(27)25(24-15)10(3)17(26)23-16-14(20)7-21-8-22-16/h4-10H,1-3H3,(H,21,22,23,26)
InChIKeyJQMCURFZKPSKBV-UHFFFAOYSA-N
XLogP3.41
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.41
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-4-yl)propanamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide (CID 162432198) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide is CC(C)c1nn(C(C)C(=O)Nc2ncncc2F)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide?
The InChIKey is JQMCURFZKPSKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5O2/c1-9(2)15-13-6-11(19)4-5-12(13)18(27)25(24-15)10(3)17(26)23-16-14(20)7-21-8-22-16/h4-10H,1-3H3,(H,21,22,23,26).
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide has a molecular weight of 434.27 g/mol, XLogP of 3.41, 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-4-yl)propanamide is sourced from PubChem (CID 162432198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).