6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one

C17H16FN5O2 — CID 175128018

IUPAC6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one
SMILESNCC(=CF)COc1ccc2c(=O)n(Cc3ncccn3)ncc2c1
InChIInChI=1S/C17H16FN5O2/c18-7-12(8-19)11-25-14-2-3-15-13(6-14)9-22-23(17(15)24)10-16-20-4-1-5-21-16/h1-7,9H,8,10-11,19H2
InChIKeyYMCRBPDIHHCFFK-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.43
Rot. Bonds6

About 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one

6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one (PubChem CID 175128018) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one
PubChem CID175128018
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one
SMILESNCC(=CF)COc1ccc2c(=O)n(Cc3ncccn3)ncc2c1
InChIInChI=1S/C17H16FN5O2/c18-7-12(8-19)11-25-14-2-3-15-13(6-14)9-22-23(17(15)24)10-16-20-4-1-5-21-16/h1-7,9H,8,10-11,19H2
InChIKeyYMCRBPDIHHCFFK-UHFFFAOYSA-N
XLogP1.43
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one?
The IUPAC name of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one (CID 175128018) is 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one?
The canonical SMILES for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one is NCC(=CF)COc1ccc2c(=O)n(Cc3ncccn3)ncc2c1.
What is the InChIKey of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one?
The InChIKey is YMCRBPDIHHCFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-7-12(8-19)11-25-14-2-3-15-13(6-14)9-22-23(17(15)24)10-16-20-4-1-5-21-16/h1-7,9H,8,10-11,19H2.
What are the key properties of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one?
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one has a molecular weight of 341.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 175128018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).