3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile

C33H26N6O3 — CID 22618117

IUPAC3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
SMILESCN1CCN=C1c1cccc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)cc(-c3ccccn3)n2)c1
InChIInChI=1S/C33H26N6O3/c1-39-17-16-36-32(39)25-10-7-11-26(19-25)41-33-37-28(27-12-5-6-15-35-27)20-31(38-33)42-30-18-24(21-34)13-14-29(30)40-22-23-8-3-2-4-9-23/h2-15,18-20H,16-17,22H2,1H3
InChIKeyWPNJPJZKDONPOX-UHFFFAOYSA-N
MW554.61 g/mol
LogP6.27
Rot. Bonds9

About 3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile

3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (PubChem CID 22618117) has the molecular formula C33H26N6O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is 3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
PubChem CID22618117
Molecular FormulaC33H26N6O3
Molecular Weight554.61 g/mol
Exact Mass554.21
IUPAC Name3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
SMILESCN1CCN=C1c1cccc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)cc(-c3ccccn3)n2)c1
InChIInChI=1S/C33H26N6O3/c1-39-17-16-36-32(39)25-10-7-11-26(19-25)41-33-37-28(27-12-5-6-15-35-27)20-31(38-33)42-30-18-24(21-34)13-14-29(30)40-22-23-8-3-2-4-9-23/h2-15,18-20H,16-17,22H2,1H3
InChIKeyWPNJPJZKDONPOX-UHFFFAOYSA-N
XLogP6.27
TPSA105.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (CID 22618117) is 3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)cc(-c3ccccn3)n2)c1.
What is the InChIKey of 3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The InChIKey is WPNJPJZKDONPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O3/c1-39-17-16-36-32(39)25-10-7-11-26(19-25)41-33-37-28(27-12-5-6-15-35-27)20-31(38-33)42-30-18-24(21-34)13-14-29(30)40-22-23-8-3-2-4-9-23/h2-15,18-20H,16-17,22H2,1H3.
What are the key properties of 3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile has a molecular weight of 554.61 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 22618117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).