3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile

C24H15Cl2N3O2 — CID 22618131

IUPAC3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(OCc2ccccc2)c(Oc2cc(Cl)nc(-c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C24H15Cl2N3O2/c25-19-8-4-7-18(12-19)24-28-22(26)13-23(29-24)31-21-11-17(14-27)9-10-20(21)30-15-16-5-2-1-3-6-16/h1-13H,15H2
InChIKeyVECNJELABCXMEQ-UHFFFAOYSA-N
MW448.31 g/mol
LogP6.69
Rot. Bonds6

About 3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile

3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (PubChem CID 22618131) has the molecular formula C24H15Cl2N3O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is 3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
PubChem CID22618131
Molecular FormulaC24H15Cl2N3O2
Molecular Weight448.31 g/mol
Exact Mass447.05
IUPAC Name3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(OCc2ccccc2)c(Oc2cc(Cl)nc(-c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C24H15Cl2N3O2/c25-19-8-4-7-18(12-19)24-28-22(26)13-23(29-24)31-21-11-17(14-27)9-10-20(21)30-15-16-5-2-1-3-6-16/h1-13H,15H2
InChIKeyVECNJELABCXMEQ-UHFFFAOYSA-N
XLogP6.69
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.31
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (CID 22618131) is 3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is N#Cc1ccc(OCc2ccccc2)c(Oc2cc(Cl)nc(-c3cccc(Cl)c3)n2)c1.
What is the InChIKey of 3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The InChIKey is VECNJELABCXMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N3O2/c25-19-8-4-7-18(12-19)24-28-22(26)13-23(29-24)31-21-11-17(14-27)9-10-20(21)30-15-16-5-2-1-3-6-16/h1-13H,15H2.
What are the key properties of 3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile has a molecular weight of 448.31 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(3-chlorophenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 22618131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).