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

C21H13F4N5O — CID 90314489

IUPAC5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3ncccn3)cc2F)cn1
InChIInChI=1S/C21H13F4N5O/c22-17-8-12(2-4-15(17)13-10-29-19(26)30-11-13)16-5-3-14(21(23,24)25)9-18(16)31-20-27-6-1-7-28-20/h1-11H,(H2,26,29,30)
InChIKeyYMFUQYHGFINKTQ-UHFFFAOYSA-N
MW427.36 g/mol
LogP5.13
Rot. Bonds4

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

5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine (PubChem CID 90314489) has the molecular formula C21H13F4N5O and a molecular weight of 427.36 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine
PubChem CID90314489
Molecular FormulaC21H13F4N5O
Molecular Weight427.36 g/mol
Exact Mass427.11
IUPAC Name5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3ncccn3)cc2F)cn1
InChIInChI=1S/C21H13F4N5O/c22-17-8-12(2-4-15(17)13-10-29-19(26)30-11-13)16-5-3-14(21(23,24)25)9-18(16)31-20-27-6-1-7-28-20/h1-11H,(H2,26,29,30)
InChIKeyYMFUQYHGFINKTQ-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-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine (CID 90314489) is 5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3ncccn3)cc2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine?
The InChIKey is YMFUQYHGFINKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O/c22-17-8-12(2-4-15(17)13-10-29-19(26)30-11-13)16-5-3-14(21(23,24)25)9-18(16)31-20-27-6-1-7-28-20/h1-11H,(H2,26,29,30).
What are the key properties of 5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-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-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90314489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).