[3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide

C₂₀H₂₁N₇O₂ — CID 163447212

About [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide

[3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide (PubChem CID 163447212) has the molecular formula C₂₀H₂₁N₇O₂ and a molecular weight of 391.44 g/mol. Its IUPAC name is [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide.

Molecular Properties

• Compound Name: [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide
• PubChem CID: 163447212
• Molecular Formula: C₂₀H₂₁N₇O₂
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.18
• IUPAC Name: [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide
• SMILES: [H]/N=C/C(=C=[N-])/C(=N/c1c(C)c(C#N)c(O)n(CCCC)c1=O)[NH2+]c1ccccn1
• InChI: InChI=1S/C20H20N7O2/c1-3-4-9-27-19(28)15(12-23)13(2)17(20(27)29)26-18(14(10-21)11-22)25-16-7-5-6-8-24-16/h5-8,10,21,28H,3-4,9H2,1-2H3,(H,24,25,26)/q-1/p+1/b21-10+
• InChIKey: GCOUTPDRJJEZHU-UFFVCSGVSA-O
• XLogP: 1.67
• TPSA: 154.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide?

The IUPAC name of [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide (CID 163447212) is [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide.

What is the SMILES notation for [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide?

The canonical SMILES for [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide is [H]/N=C/C(=C=[N-])/C(=N/c1c(C)c(C#N)c(O)n(CCCC)c1=O)[NH2+]c1ccccn1.

What is the InChIKey of [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide?

The InChIKey is GCOUTPDRJJEZHU-UFFVCSGVSA-O. The full InChI is InChI=1S/C20H20N7O2/c1-3-4-9-27-19(28)15(12-23)13(2)17(20(27)29)26-18(14(10-21)11-22)25-16-7-5-6-8-24-16/h5-8,10,21,28H,3-4,9H2,1-2H3,(H,24,25,26)/q-1/p+1/b21-10+.

What are the key properties of [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide?

[3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide has a molecular weight of 391.44 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide is sourced from PubChem (CID 163447212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163447212 — identifiers, structure, computed properties (public domain)

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