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

C41H33N5O4 — CID 22618161

IUPAC3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
SMILESCN1CCN=C1c1cccc(Oc2cc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(-c3ccc(OCc4ccccc4)cc3)n2)c1
InChIInChI=1S/C41H33N5O4/c1-46-22-21-43-41(46)33-13-8-14-35(24-33)49-38-25-39(50-37-23-31(26-42)15-20-36(37)48-28-30-11-6-3-7-12-30)45-40(44-38)32-16-18-34(19-17-32)47-27-29-9-4-2-5-10-29/h2-20,23-25H,21-22,27-28H2,1H3
InChIKeyKHEMOHXCAHRYEG-UHFFFAOYSA-N
MW659.75 g/mol
LogP8.45
Rot. Bonds12

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

3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (PubChem CID 22618161) has the molecular formula C41H33N5O4 and a molecular weight of 659.75 g/mol. Its IUPAC name is 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
PubChem CID22618161
Molecular FormulaC41H33N5O4
Molecular Weight659.75 g/mol
Exact Mass659.25
IUPAC Name3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
SMILESCN1CCN=C1c1cccc(Oc2cc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(-c3ccc(OCc4ccccc4)cc3)n2)c1
InChIInChI=1S/C41H33N5O4/c1-46-22-21-43-41(46)33-13-8-14-35(24-33)49-38-25-39(50-37-23-31(26-42)15-20-36(37)48-28-30-11-6-3-7-12-30)45-40(44-38)32-16-18-34(19-17-32)47-27-29-9-4-2-5-10-29/h2-20,23-25H,21-22,27-28H2,1H3
InChIKeyKHEMOHXCAHRYEG-UHFFFAOYSA-N
XLogP8.45
TPSA102.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[[3-(2-Fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine
CID 173143470
3-[(6-Chloro-2-phenylpyrimidin-4-yl)oxy]-4-(benzyloxy)benzonitrile
CID 15480703
3-[(6-[3-(1-Methylimidazolin-2-yl)phenoxy]-2-phenylpyrimidin-4-yl)oxy]-4-(benzyloxy)benzonitrile
CID 15480704
N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18437771
1-Butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-(2-methoxyphenyl)imidazole-4-carbonitrile
CID 18437791
1-Butyl-5-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-2-phenylimidazole-4-carbonitrile
CID 18437792
5-[[Bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile
CID 18438107
3-[5,6-Diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile
CID 18916844
3-[5-Amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile
CID 18916887
3-[5,6-Diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-ethoxybenzonitrile
CID 18916982
3-[5,6-Diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-methoxybenzonitrile
CID 18916997
3-[6-Chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
CID 22618061

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (CID 22618161) is 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is CN1CCN=C1c1cccc(Oc2cc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(-c3ccc(OCc4ccccc4)cc3)n2)c1.
What is the InChIKey of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The InChIKey is KHEMOHXCAHRYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N5O4/c1-46-22-21-43-41(46)33-13-8-14-35(24-33)49-38-25-39(50-37-23-31(26-42)15-20-36(37)48-28-30-11-6-3-7-12-30)45-40(44-38)32-16-18-34(19-17-32)47-27-29-9-4-2-5-10-29/h2-20,23-25H,21-22,27-28H2,1H3.
What are the key properties of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile has a molecular weight of 659.75 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 22618161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).