2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile

C24H14Cl3N3O2 — CID 91396595

IUPAC2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile
SMILESCOc1nc(Oc2ccccc2C#N)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C24H14Cl3N3O2/c1-31-24-29-22(18-11-10-17(26)12-19(18)27)21(14-6-8-16(25)9-7-14)23(30-24)32-20-5-3-2-4-15(20)13-28/h2-12H,1H3
InChIKeySUZRWAHNVWMSOT-UHFFFAOYSA-N
MW482.75 g/mol
LogP7.44
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile

2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile (PubChem CID 91396595) has the molecular formula C24H14Cl3N3O2 and a molecular weight of 482.75 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile
PubChem CID91396595
Molecular FormulaC24H14Cl3N3O2
Molecular Weight482.75 g/mol
Exact Mass481.02
IUPAC Name2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile
SMILESCOc1nc(Oc2ccccc2C#N)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C24H14Cl3N3O2/c1-31-24-29-22(18-11-10-17(26)12-19(18)27)21(14-6-8-16(25)9-7-14)23(30-24)32-20-5-3-2-4-15(20)13-28/h2-12H,1H3
InChIKeySUZRWAHNVWMSOT-UHFFFAOYSA-N
XLogP7.44
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile (CID 91396595) is 2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile is COc1nc(Oc2ccccc2C#N)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile?
The InChIKey is SUZRWAHNVWMSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl3N3O2/c1-31-24-29-22(18-11-10-17(26)12-19(18)27)21(14-6-8-16(25)9-7-14)23(30-24)32-20-5-3-2-4-15(20)13-28/h2-12H,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile?
2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile has a molecular weight of 482.75 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-methoxypyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 91396595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).