3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile

C24H16ClN3O2 — CID 22618150

IUPAC3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(OCc2ccccc2)c(Oc2nc(Cl)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C24H16ClN3O2/c25-23-14-20(19-9-5-2-6-10-19)27-24(28-23)30-22-13-18(15-26)11-12-21(22)29-16-17-7-3-1-4-8-17/h1-14H,16H2
InChIKeyGKFZMLRATULORQ-UHFFFAOYSA-N
MW413.86 g/mol
LogP6.04
Rot. Bonds6

About 3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile

3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile (PubChem CID 22618150) has the molecular formula C24H16ClN3O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile
PubChem CID22618150
Molecular FormulaC24H16ClN3O2
Molecular Weight413.86 g/mol
Exact Mass413.09
IUPAC Name3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(OCc2ccccc2)c(Oc2nc(Cl)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C24H16ClN3O2/c25-23-14-20(19-9-5-2-6-10-19)27-24(28-23)30-22-13-18(15-26)11-12-21(22)29-16-17-7-3-1-4-8-17/h1-14H,16H2
InChIKeyGKFZMLRATULORQ-UHFFFAOYSA-N
XLogP6.04
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
CID 22618131
3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile
CID 22102986
3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
CID 22618117
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile
CID 142643075
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
CID 22618161
7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile
CID 10828058
2-phenyl-4-phenylmethoxyquinoline
CID 14954067
2-(3-methyl-4-phenylmethoxyphenyl)imidazo[1,2-a]pyridine-6-carbonitrile
CID 58191859

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile (CID 22618150) is 3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile is N#Cc1ccc(OCc2ccccc2)c(Oc2nc(Cl)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile?
The InChIKey is GKFZMLRATULORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O2/c25-23-14-20(19-9-5-2-6-10-19)27-24(28-23)30-22-13-18(15-26)11-12-21(22)29-16-17-7-3-1-4-8-17/h1-14H,16H2.
What are the key properties of 3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile?
3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile has a molecular weight of 413.86 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 22618150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).