2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile

C20H18N6OS — CID 10185568

IUPAC2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile
SMILESCOCCNc1nc(SCc2ncc[nH]2)c(C#N)c(-c2ccccc2)c1C#N
InChIInChI=1S/C20H18N6OS/c1-27-10-9-25-19-15(11-21)18(14-5-3-2-4-6-14)16(12-22)20(26-19)28-13-17-23-7-8-24-17/h2-8H,9-10,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyBRBSFEMHFBHWHP-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.57
Rot. Bonds8

About 2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile

2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile (PubChem CID 10185568) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile
PubChem CID10185568
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile
SMILESCOCCNc1nc(SCc2ncc[nH]2)c(C#N)c(-c2ccccc2)c1C#N
InChIInChI=1S/C20H18N6OS/c1-27-10-9-25-19-15(11-21)18(14-5-3-2-4-6-14)16(12-22)20(26-19)28-13-17-23-7-8-24-17/h2-8H,9-10,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyBRBSFEMHFBHWHP-UHFFFAOYSA-N
XLogP3.57
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile (CID 10185568) is 2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile is COCCNc1nc(SCc2ncc[nH]2)c(C#N)c(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile?
The InChIKey is BRBSFEMHFBHWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-27-10-9-25-19-15(11-21)18(14-5-3-2-4-6-14)16(12-22)20(26-19)28-13-17-23-7-8-24-17/h2-8H,9-10,13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile?
2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile has a molecular weight of 390.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 10185568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).