4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine

C21H14F4N6O — CID 90312904

IUPAC4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3ccnc(N)n3)cc2F)cn1
InChIInChI=1S/C21H14F4N6O/c22-16-7-11(1-3-14(16)12-9-29-19(26)30-10-12)15-4-2-13(21(23,24)25)8-17(15)32-18-5-6-28-20(27)31-18/h1-10H,(H2,26,29,30)(H2,27,28,31)
InChIKeyVIAUZUATTKMOQV-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.72
Rot. Bonds4

About 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine

4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine (PubChem CID 90312904) has the molecular formula C21H14F4N6O and a molecular weight of 442.38 g/mol. Its IUPAC name is 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine
PubChem CID90312904
Molecular FormulaC21H14F4N6O
Molecular Weight442.38 g/mol
Exact Mass442.12
IUPAC Name4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3ccnc(N)n3)cc2F)cn1
InChIInChI=1S/C21H14F4N6O/c22-16-7-11(1-3-14(16)12-9-29-19(26)30-10-12)15-4-2-13(21(23,24)25)8-17(15)32-18-5-6-28-20(27)31-18/h1-10H,(H2,26,29,30)(H2,27,28,31)
InChIKeyVIAUZUATTKMOQV-UHFFFAOYSA-N
XLogP4.72
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The IUPAC name of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine (CID 90312904) is 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3ccnc(N)n3)cc2F)cn1.
What is the InChIKey of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The InChIKey is VIAUZUATTKMOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6O/c22-16-7-11(1-3-14(16)12-9-29-19(26)30-10-12)15-4-2-13(21(23,24)25)8-17(15)32-18-5-6-28-20(27)31-18/h1-10H,(H2,26,29,30)(H2,27,28,31).
What are the key properties of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine has a molecular weight of 442.38 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 90312904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).