2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid

C25H20FN3O4 — CID 11744221

IUPAC2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Nc2nc(OCc3ccccc3F)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H20FN3O4/c26-21-9-5-4-8-18(21)15-33-23-14-22(17-6-2-1-3-7-17)28-25(29-23)27-19-10-12-20(13-11-19)32-16-24(30)31/h1-14H,15-16H2,(H,30,31)(H,27,28,29)
InChIKeyXSQFKVIDZHFJFU-UHFFFAOYSA-N
MW445.45 g/mol
LogP5.07
Rot. Bonds9

About 2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid

2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid (PubChem CID 11744221) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid
PubChem CID11744221
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Nc2nc(OCc3ccccc3F)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H20FN3O4/c26-21-9-5-4-8-18(21)15-33-23-14-22(17-6-2-1-3-7-17)28-25(29-23)27-19-10-12-20(13-11-19)32-16-24(30)31/h1-14H,15-16H2,(H,30,31)(H,27,28,29)
InChIKeyXSQFKVIDZHFJFU-UHFFFAOYSA-N
XLogP5.07
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid (CID 11744221) is 2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid is O=C(O)COc1ccc(Nc2nc(OCc3ccccc3F)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid?
The InChIKey is XSQFKVIDZHFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c26-21-9-5-4-8-18(21)15-33-23-14-22(17-6-2-1-3-7-17)28-25(29-23)27-19-10-12-20(13-11-19)32-16-24(30)31/h1-14H,15-16H2,(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid?
2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid has a molecular weight of 445.45 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2-fluorophenyl)methoxy]-6-phenylpyrimidin-2-yl]amino]phenoxy]acetic acid is sourced from PubChem (CID 11744221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).