2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

C15H11BrF2N5O2P — CID 170369679

IUPAC2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(CP)c2c(F)c(Br)ccc2c1=O)Nc1ncc(F)cn1
InChIInChI=1S/C15H11BrF2N5O2P/c16-9-2-1-8-12(13(9)18)10(6-26)22-23(14(8)25)5-11(24)21-15-19-3-7(17)4-20-15/h1-4H,5-6,26H2,(H,19,20,21,24)
InChIKeyBJJFDZLEHIQIPY-UHFFFAOYSA-N
MW442.16 g/mol
LogP2.24
Rot. Bonds4

About 2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 170369679) has the molecular formula C15H11BrF2N5O2P and a molecular weight of 442.16 g/mol. Its IUPAC name is 2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID170369679
Molecular FormulaC15H11BrF2N5O2P
Molecular Weight442.16 g/mol
Exact Mass440.98
IUPAC Name2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(CP)c2c(F)c(Br)ccc2c1=O)Nc1ncc(F)cn1
InChIInChI=1S/C15H11BrF2N5O2P/c16-9-2-1-8-12(13(9)18)10(6-26)22-23(14(8)25)5-11(24)21-15-19-3-7(17)4-20-15/h1-4H,5-6,26H2,(H,19,20,21,24)
InChIKeyBJJFDZLEHIQIPY-UHFFFAOYSA-N
XLogP2.24
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.16
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[6-bromo-5-fluoro-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162732024
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide
CID 162731973
2-[2-cyclopropyl-8-(fluoromethyl)-5-oxopyrido[2,3-d]pyridazin-6-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 176648400
2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369657
2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369644
2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170368738
2-(2-cyclopropyl-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 172632646
2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169151511
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 162732125
2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide
CID 170368887
2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371330

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 170369679) is 2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is O=C(Cn1nc(CP)c2c(F)c(Br)ccc2c1=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is BJJFDZLEHIQIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N5O2P/c16-9-2-1-8-12(13(9)18)10(6-26)22-23(14(8)25)5-11(24)21-15-19-3-7(17)4-20-15/h1-4H,5-6,26H2,(H,19,20,21,24).
What are the key properties of 2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 442.16 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 170369679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).