2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol

C16H8F6N4O4 — CID 22129213

IUPAC2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol
SMILESNc1c(O)c(F)c(Oc2cc(Oc3c(F)c(O)c(N)c(F)c3F)ncn2)c(F)c1F
InChIInChI=1S/C16H8F6N4O4/c17-5-7(19)15(9(21)13(27)11(5)23)29-3-1-4(26-2-25-3)30-16-8(20)6(18)12(24)14(28)10(16)22/h1-2,27-28H,23-24H2
InChIKeyDFOMGPGCAPEGTN-UHFFFAOYSA-N
MW434.25 g/mol
LogP3.47
Rot. Bonds4

About 2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol

2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol (PubChem CID 22129213) has the molecular formula C16H8F6N4O4 and a molecular weight of 434.25 g/mol. Its IUPAC name is 2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol.

Molecular Properties

Compound Name2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol
PubChem CID22129213
Molecular FormulaC16H8F6N4O4
Molecular Weight434.25 g/mol
Exact Mass434.04
IUPAC Name2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol
SMILESNc1c(O)c(F)c(Oc2cc(Oc3c(F)c(O)c(N)c(F)c3F)ncn2)c(F)c1F
InChIInChI=1S/C16H8F6N4O4/c17-5-7(19)15(9(21)13(27)11(5)23)29-3-1-4(26-2-25-3)30-16-8(20)6(18)12(24)14(28)10(16)22/h1-2,27-28H,23-24H2
InChIKeyDFOMGPGCAPEGTN-UHFFFAOYSA-N
XLogP3.47
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol?
The IUPAC name of 2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol (CID 22129213) is 2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol.
What is the SMILES notation for 2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol?
The canonical SMILES for 2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol is Nc1c(O)c(F)c(Oc2cc(Oc3c(F)c(O)c(N)c(F)c3F)ncn2)c(F)c1F.
What is the InChIKey of 2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol?
The InChIKey is DFOMGPGCAPEGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N4O4/c17-5-7(19)15(9(21)13(27)11(5)23)29-3-1-4(26-2-25-3)30-16-8(20)6(18)12(24)14(28)10(16)22/h1-2,27-28H,23-24H2.
What are the key properties of 2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol?
2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol has a molecular weight of 434.25 g/mol, XLogP of 3.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[6-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)pyrimidin-4-yl]oxy-3,4,6-trifluorophenol is sourced from PubChem (CID 22129213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).