6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one

C17H15F3N4O2P2 — CID 170316197

IUPAC6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one
SMILESO=c1ccc(-c2cnc(OCC(F)(F)P)nc2)nn1Cc1c(F)cccc1P
InChIInChI=1S/C17H15F3N4O2P2/c18-12-2-1-3-14(27)11(12)8-24-15(25)5-4-13(23-24)10-6-21-16(22-7-10)26-9-17(19,20)28/h1-7H,8-9,27-28H2
InChIKeySONJMDGUGVQQMY-UHFFFAOYSA-N
MW426.28 g/mol
LogP2.23
Rot. Bonds6

About 6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one

6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one (PubChem CID 170316197) has the molecular formula C17H15F3N4O2P2 and a molecular weight of 426.28 g/mol. Its IUPAC name is 6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one
PubChem CID170316197
Molecular FormulaC17H15F3N4O2P2
Molecular Weight426.28 g/mol
Exact Mass426.06
IUPAC Name6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one
SMILESO=c1ccc(-c2cnc(OCC(F)(F)P)nc2)nn1Cc1c(F)cccc1P
InChIInChI=1S/C17H15F3N4O2P2/c18-12-2-1-3-14(27)11(12)8-24-15(25)5-4-13(23-24)10-6-21-16(22-7-10)26-9-17(19,20)28/h1-7H,8-9,27-28H2
InChIKeySONJMDGUGVQQMY-UHFFFAOYSA-N
XLogP2.23
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one?
The IUPAC name of 6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one (CID 170316197) is 6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one is O=c1ccc(-c2cnc(OCC(F)(F)P)nc2)nn1Cc1c(F)cccc1P.
What is the InChIKey of 6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one?
The InChIKey is SONJMDGUGVQQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2P2/c18-12-2-1-3-14(27)11(12)8-24-15(25)5-4-13(23-24)10-6-21-16(22-7-10)26-9-17(19,20)28/h1-7H,8-9,27-28H2.
What are the key properties of 6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one?
6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one has a molecular weight of 426.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 170316197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).