[2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol

C36H32F2N4O3 — CID 126562968

IUPAC[2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
SMILESOCc1cccc(-c2cnc(N3CC(=NOCC(F)COC(c4ccccc4)(c4ccccc4)c4ccccc4)C3)nc2)c1F
InChIInChI=1S/C36H32F2N4O3/c37-31(24-44-36(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30)25-45-41-32-21-42(22-32)35-39-19-27(20-40-35)33-18-10-11-26(23-43)34(33)38/h1-20,31,43H,21-25H2
InChIKeyUMEOYOGILWLGHI-UHFFFAOYSA-N
MW606.67 g/mol
LogP6.31
Rot. Bonds12

About [2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol

[2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol (PubChem CID 126562968) has the molecular formula C36H32F2N4O3 and a molecular weight of 606.67 g/mol. Its IUPAC name is [2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
PubChem CID126562968
Molecular FormulaC36H32F2N4O3
Molecular Weight606.67 g/mol
Exact Mass606.24
IUPAC Name[2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
SMILESOCc1cccc(-c2cnc(N3CC(=NOCC(F)COC(c4ccccc4)(c4ccccc4)c4ccccc4)C3)nc2)c1F
InChIInChI=1S/C36H32F2N4O3/c37-31(24-44-36(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30)25-45-41-32-21-42(22-32)35-39-19-27(20-40-35)33-18-10-11-26(23-43)34(33)38/h1-20,31,43H,21-25H2
InChIKeyUMEOYOGILWLGHI-UHFFFAOYSA-N
XLogP6.31
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The IUPAC name of [2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol (CID 126562968) is [2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol.
What is the SMILES notation for [2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The canonical SMILES for [2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol is OCc1cccc(-c2cnc(N3CC(=NOCC(F)COC(c4ccccc4)(c4ccccc4)c4ccccc4)C3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The InChIKey is UMEOYOGILWLGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N4O3/c37-31(24-44-36(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30)25-45-41-32-21-42(22-32)35-39-19-27(20-40-35)33-18-10-11-26(23-43)34(33)38/h1-20,31,43H,21-25H2.
What are the key properties of [2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
[2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol has a molecular weight of 606.67 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[3-(2-fluoro-3-trityloxypropoxy)iminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol is sourced from PubChem (CID 126562968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).