2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C₂₀H₁₅N₅O₃ — CID 168571461

About 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571461) has the molecular formula C₂₀H₁₅N₅O₃ and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• PubChem CID: 168571461
• Molecular Formula: C₂₀H₁₅N₅O₃
• Molecular Weight: 373.37 g/mol
• Exact Mass: 373.12
• IUPAC Name: 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• SMILES: Cc1cc2c(cc1C=NNc1nc(-c3ccccc3)c(C#N)c(=O)[nH]1)OCO2
• InChI: InChI=1S/C20H15N5O3/c1-12-7-16-17(28-11-27-16)8-14(12)10-22-25-20-23-18(13-5-3-2-4-6-13)15(9-21)19(26)24-20/h2-8,10H,11H2,1H3,(H2,23,24,25,26)
• InChIKey: JUEORUZFLJOLPW-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.37
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571461) is 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is Cc1cc2c(cc1C=NNc1nc(-c3ccccc3)c(C#N)c(=O)[nH]1)OCO2.

What is the InChIKey of 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The InChIKey is JUEORUZFLJOLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-12-7-16-17(28-11-27-16)8-14(12)10-22-25-20-23-18(13-5-3-2-4-6-13)15(9-21)19(26)24-20/h2-8,10H,11H2,1H3,(H2,23,24,25,26).

What are the key properties of 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 373.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168571461 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.