(2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate

C19H12F5N3O4 — CID 57013625

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OCCNc2ncccn2)cc1O
InChIInChI=1S/C19H12F5N3O4/c20-12-13(21)15(23)17(16(24)14(12)22)31-18(29)10-3-2-9(8-11(10)28)30-7-6-27-19-25-4-1-5-26-19/h1-5,8,28H,6-7H2,(H,25,26,27)
InChIKeyQVDXIABGKJXONT-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.59
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate

(2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate (PubChem CID 57013625) has the molecular formula C19H12F5N3O4 and a molecular weight of 441.31 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate
PubChem CID57013625
Molecular FormulaC19H12F5N3O4
Molecular Weight441.31 g/mol
Exact Mass441.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OCCNc2ncccn2)cc1O
InChIInChI=1S/C19H12F5N3O4/c20-12-13(21)15(23)17(16(24)14(12)22)31-18(29)10-3-2-9(8-11(10)28)30-7-6-27-19-25-4-1-5-26-19/h1-5,8,28H,6-7H2,(H,25,26,27)
InChIKeyQVDXIABGKJXONT-UHFFFAOYSA-N
XLogP3.59
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate (CID 57013625) is (2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OCCNc2ncccn2)cc1O.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate?
The InChIKey is QVDXIABGKJXONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N3O4/c20-12-13(21)15(23)17(16(24)14(12)22)31-18(29)10-3-2-9(8-11(10)28)30-7-6-27-19-25-4-1-5-26-19/h1-5,8,28H,6-7H2,(H,25,26,27).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate?
(2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate has a molecular weight of 441.31 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate is sourced from PubChem (CID 57013625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).