4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

C21H15ClN4O — CID 127027057

IUPAC4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H15ClN4O/c1-13-7-16(12-24)8-14(2)21(13)27-18-9-19(22)26-20(10-18)25-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H,25,26)
InChIKeyZRWUUOGDOSDPHH-UHFFFAOYSA-N
MW374.83 g/mol
LogP5.63
Rot. Bonds4

About 4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 127027057) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is 4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
PubChem CID127027057
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC Name4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H15ClN4O/c1-13-7-16(12-24)8-14(2)21(13)27-18-9-19(22)26-20(10-18)25-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H,25,26)
InChIKeyZRWUUOGDOSDPHH-UHFFFAOYSA-N
XLogP5.63
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.83
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (CID 127027057) is 4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is ZRWUUOGDOSDPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O/c1-13-7-16(12-24)8-14(2)21(13)27-18-9-19(22)26-20(10-18)25-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H,25,26).
What are the key properties of 4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 374.83 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 127027057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).