2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide

C16H13BrFN5O2 — CID 162731805

IUPAC2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide
SMILESO=C(Cn1nc(CCF)c2ccc(Br)cc2c1=O)Nc1ncccn1
InChIInChI=1S/C16H13BrFN5O2/c17-10-2-3-11-12(8-10)15(25)23(22-13(11)4-5-18)9-14(24)21-16-19-6-1-7-20-16/h1-3,6-8H,4-5,9H2,(H,19,20,21,24)
InChIKeyJHZSWZBCPPQYHU-UHFFFAOYSA-N
MW406.22 g/mol
LogP2.10
Rot. Bonds5

About 2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide

2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide (PubChem CID 162731805) has the molecular formula C16H13BrFN5O2 and a molecular weight of 406.22 g/mol. Its IUPAC name is 2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide
PubChem CID162731805
Molecular FormulaC16H13BrFN5O2
Molecular Weight406.22 g/mol
Exact Mass405.02
IUPAC Name2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide
SMILESO=C(Cn1nc(CCF)c2ccc(Br)cc2c1=O)Nc1ncccn1
InChIInChI=1S/C16H13BrFN5O2/c17-10-2-3-11-12(8-10)15(25)23(22-13(11)4-5-18)9-14(24)21-16-19-6-1-7-20-16/h1-3,6-8H,4-5,9H2,(H,19,20,21,24)
InChIKeyJHZSWZBCPPQYHU-UHFFFAOYSA-N
XLogP2.10
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide (CID 162731805) is 2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide is O=C(Cn1nc(CCF)c2ccc(Br)cc2c1=O)Nc1ncccn1.
What is the InChIKey of 2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide?
The InChIKey is JHZSWZBCPPQYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5O2/c17-10-2-3-11-12(8-10)15(25)23(22-13(11)4-5-18)9-14(24)21-16-19-6-1-7-20-16/h1-3,6-8H,4-5,9H2,(H,19,20,21,24).
What are the key properties of 2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide?
2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide has a molecular weight of 406.22 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 162731805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).