2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile

C20H21N3O2 — CID 91581128

About 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile

2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 91581128) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 91581128
• Molecular Formula: C20H21N3O2
• Molecular Weight: 335.41 g/mol
• Exact Mass: 335.16
• IUPAC Name: 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile
• SMILES: [H]/N=C1\Oc2cc(C)n(C)c(=O)c2C(c2ccc(C(C)C)cc2)C1C#N
• InChI: InChI=1S/C20H21N3O2/c1-11(2)13-5-7-14(8-6-13)17-15(10-21)19(22)25-16-9-12(3)23(4)20(24)18(16)17/h5-9,11,15,17,22H,1-4H3/b22-19-
• InChIKey: BYJRHTYUODVLLI-QOCHGBHMSA-N
• XLogP: 3.46
• TPSA: 78.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.41
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile (CID 91581128) is 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile is [H]/N=C1\Oc2cc(C)n(C)c(=O)c2C(c2ccc(C(C)C)cc2)C1C#N.

What is the InChIKey of 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The InChIKey is BYJRHTYUODVLLI-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-11(2)13-5-7-14(8-6-13)17-15(10-21)19(22)25-16-9-12(3)23(4)20(24)18(16)17/h5-9,11,15,17,22H,1-4H3/b22-19-.

What are the key properties of 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imino-6,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 91581128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).