2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide

C17H13BrFN5O2 — CID 162731845

IUPAC2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(C2CC2)c2cc(Br)ccc2c1=O)Nc1ncc(F)cn1
InChIInChI=1S/C17H13BrFN5O2/c18-10-3-4-12-13(5-10)15(9-1-2-9)23-24(16(12)26)8-14(25)22-17-20-6-11(19)7-21-17/h3-7,9H,1-2,8H2,(H,20,21,22,25)
InChIKeyMOLWMBNWILDNTL-UHFFFAOYSA-N
MW418.23 g/mol
LogP2.60
Rot. Bonds4

About 2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide

2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 162731845) has the molecular formula C17H13BrFN5O2 and a molecular weight of 418.23 g/mol. Its IUPAC name is 2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID162731845
Molecular FormulaC17H13BrFN5O2
Molecular Weight418.23 g/mol
Exact Mass417.02
IUPAC Name2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(C2CC2)c2cc(Br)ccc2c1=O)Nc1ncc(F)cn1
InChIInChI=1S/C17H13BrFN5O2/c18-10-3-4-12-13(5-10)15(9-1-2-9)23-24(16(12)26)8-14(25)22-17-20-6-11(19)7-21-17/h3-7,9H,1-2,8H2,(H,20,21,22,25)
InChIKeyMOLWMBNWILDNTL-UHFFFAOYSA-N
XLogP2.60
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide (CID 162731845) is 2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide is O=C(Cn1nc(C2CC2)c2cc(Br)ccc2c1=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is MOLWMBNWILDNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN5O2/c18-10-3-4-12-13(5-10)15(9-1-2-9)23-24(16(12)26)8-14(25)22-17-20-6-11(19)7-21-17/h3-7,9H,1-2,8H2,(H,20,21,22,25).
What are the key properties of 2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 418.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-cyclopropyl-1-oxophthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 162731845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).