4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile

C16H16N4O2 — CID 3622650

IUPAC4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile
SMILESCc1nc(NCCc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O2/c1-11-14(10-17)16(19-12(2)15(11)20(21)22)18-9-8-13-6-4-3-5-7-13/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyAFIUPYKIMYCNLF-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.13
Rot. Bonds5

About 4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile

4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 3622650) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile
PubChem CID3622650
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile
SMILESCc1nc(NCCc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O2/c1-11-14(10-17)16(19-12(2)15(11)20(21)22)18-9-8-13-6-4-3-5-7-13/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyAFIUPYKIMYCNLF-UHFFFAOYSA-N
XLogP3.13
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile (CID 3622650) is 4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile is Cc1nc(NCCc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile?
The InChIKey is AFIUPYKIMYCNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-11-14(10-17)16(19-12(2)15(11)20(21)22)18-9-8-13-6-4-3-5-7-13/h3-7H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile?
4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-nitro-2-(2-phenylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 3622650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).