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

C34H27N5O3 — CID 15480704

IUPAC3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
SMILESCN1CCN=C1c1cccc(Oc2cc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C34H27N5O3/c1-39-18-17-36-34(39)27-13-8-14-28(20-27)41-31-21-32(38-33(37-31)26-11-6-3-7-12-26)42-30-19-25(22-35)15-16-29(30)40-23-24-9-4-2-5-10-24/h2-16,19-21H,17-18,23H2,1H3
InChIKeyUEWABMBDXHTWRJ-UHFFFAOYSA-N
MW553.62 g/mol
LogP6.87
Rot. Bonds9

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

3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (PubChem CID 15480704) has the molecular formula C34H27N5O3 and a molecular weight of 553.62 g/mol. Its IUPAC name is 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
PubChem CID15480704
Molecular FormulaC34H27N5O3
Molecular Weight553.62 g/mol
Exact Mass553.21
IUPAC Name3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
SMILESCN1CCN=C1c1cccc(Oc2cc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C34H27N5O3/c1-39-18-17-36-34(39)27-13-8-14-28(20-27)41-31-21-32(38-33(37-31)26-11-6-3-7-12-26)42-30-19-25(22-35)15-16-29(30)40-23-24-9-4-2-5-10-24/h2-16,19-21H,17-18,23H2,1H3
InChIKeyUEWABMBDXHTWRJ-UHFFFAOYSA-N
XLogP6.87
TPSA92.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (CID 15480704) is 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is CN1CCN=C1c1cccc(Oc2cc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The InChIKey is UEWABMBDXHTWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O3/c1-39-18-17-36-34(39)27-13-8-14-28(20-27)41-31-21-32(38-33(37-31)26-11-6-3-7-12-26)42-30-19-25(22-35)15-16-29(30)40-23-24-9-4-2-5-10-24/h2-16,19-21H,17-18,23H2,1H3.
What are the key properties of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile has a molecular weight of 553.62 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-phenylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 15480704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).