5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine

C21H13F4N5O — CID 90315133

IUPAC5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine
SMILESNc1cnc(-c2ccc(-c3ccccc3Oc3nccc(C(F)(F)F)n3)cc2F)cn1
InChIInChI=1S/C21H13F4N5O/c22-15-9-12(5-6-14(15)16-10-29-19(26)11-28-16)13-3-1-2-4-17(13)31-20-27-8-7-18(30-20)21(23,24)25/h1-11H,(H2,26,29)
InChIKeyJXUZUIPHBWAZOT-UHFFFAOYSA-N
MW427.36 g/mol
LogP5.13
Rot. Bonds4

About 5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine

5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine (PubChem CID 90315133) has the molecular formula C21H13F4N5O and a molecular weight of 427.36 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine
PubChem CID90315133
Molecular FormulaC21H13F4N5O
Molecular Weight427.36 g/mol
Exact Mass427.11
IUPAC Name5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine
SMILESNc1cnc(-c2ccc(-c3ccccc3Oc3nccc(C(F)(F)F)n3)cc2F)cn1
InChIInChI=1S/C21H13F4N5O/c22-15-9-12(5-6-14(15)16-10-29-19(26)11-28-16)13-3-1-2-4-17(13)31-20-27-8-7-18(30-20)21(23,24)25/h1-11H,(H2,26,29)
InChIKeyJXUZUIPHBWAZOT-UHFFFAOYSA-N
XLogP5.13
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine (CID 90315133) is 5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine is Nc1cnc(-c2ccc(-c3ccccc3Oc3nccc(C(F)(F)F)n3)cc2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine?
The InChIKey is JXUZUIPHBWAZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O/c22-15-9-12(5-6-14(15)16-10-29-19(26)11-28-16)13-3-1-2-4-17(13)31-20-27-8-7-18(30-20)21(23,24)25/h1-11H,(H2,26,29).
What are the key properties of 5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine?
5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine has a molecular weight of 427.36 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 90315133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).