4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

C20H16ClN3O2 — CID 24860132

IUPAC4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H16ClN3O2/c1-25-18-8-3-13(9-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-6-4-15(21)5-7-16/h3-9,11-12H,1-2H3,(H,23,24)
InChIKeyXBRSPOIYHCTXLY-UHFFFAOYSA-N
MW365.82 g/mol
LogP5.03
Rot. Bonds5

About 4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile (PubChem CID 24860132) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
PubChem CID24860132
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H16ClN3O2/c1-25-18-8-3-13(9-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-6-4-15(21)5-7-16/h3-9,11-12H,1-2H3,(H,23,24)
InChIKeyXBRSPOIYHCTXLY-UHFFFAOYSA-N
XLogP5.03
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.82
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile (CID 24860132) is 4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is XBRSPOIYHCTXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-25-18-8-3-13(9-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-6-4-15(21)5-7-16/h3-9,11-12H,1-2H3,(H,23,24).
What are the key properties of 4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 365.82 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 24860132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).