5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine

C22H14F4N4O — CID 90313416

IUPAC5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3Oc3ccnc(C(F)(F)F)c3)cc2F)cn1
InChIInChI=1S/C22H14F4N4O/c23-18-9-13(5-6-16(18)14-11-29-21(27)30-12-14)17-3-1-2-4-19(17)31-15-7-8-28-20(10-15)22(24,25)26/h1-12H,(H2,27,29,30)
InChIKeyRYJGDHGRVLNZQI-UHFFFAOYSA-N
MW426.37 g/mol
LogP5.74
Rot. Bonds4

About 5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine

5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine (PubChem CID 90313416) has the molecular formula C22H14F4N4O and a molecular weight of 426.37 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine
PubChem CID90313416
Molecular FormulaC22H14F4N4O
Molecular Weight426.37 g/mol
Exact Mass426.11
IUPAC Name5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3Oc3ccnc(C(F)(F)F)c3)cc2F)cn1
InChIInChI=1S/C22H14F4N4O/c23-18-9-13(5-6-16(18)14-11-29-21(27)30-12-14)17-3-1-2-4-19(17)31-15-7-8-28-20(10-15)22(24,25)26/h1-12H,(H2,27,29,30)
InChIKeyRYJGDHGRVLNZQI-UHFFFAOYSA-N
XLogP5.74
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.37
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine (CID 90313416) is 5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccccc3Oc3ccnc(C(F)(F)F)c3)cc2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine?
The InChIKey is RYJGDHGRVLNZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O/c23-18-9-13(5-6-16(18)14-11-29-21(27)30-12-14)17-3-1-2-4-19(17)31-15-7-8-28-20(10-15)22(24,25)26/h1-12H,(H2,27,29,30).
What are the key properties of 5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine has a molecular weight of 426.37 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90313416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).