1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine

C27H37N5 — CID 170020517

About 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine

1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine (PubChem CID 170020517) has the molecular formula C27H37N5 and a molecular weight of 431.63 g/mol. Its IUPAC name is 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine
• PubChem CID: 170020517
• Molecular Formula: C27H37N5
• Molecular Weight: 431.63 g/mol
• Exact Mass: 431.30
• IUPAC Name: 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine
• SMILES: C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCC(NC)CC3)C=C(C)C2=N1
• InChI: InChI=1S/C27H37N5/c1-18(2)19(3)15-24(29-6)25-16-26(21-8-7-9-21)32-17-23(14-20(4)27(32)30-25)31-12-10-22(28-5)11-13-31/h14-17,22,28H,1,7-13H2,2-6H3/b19-15+,29-24+
• InChIKey: GHHDWEHSZVWLFM-LTBQFAOWSA-N
• XLogP: 5.10
• TPSA: 43.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine?

The IUPAC name of 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine (CID 170020517) is 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine.

What is the SMILES notation for 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine?

The canonical SMILES for 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCC(NC)CC3)C=C(C)C2=N1.

What is the InChIKey of 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine?

The InChIKey is GHHDWEHSZVWLFM-LTBQFAOWSA-N. The full InChI is InChI=1S/C27H37N5/c1-18(2)19(3)15-24(29-6)25-16-26(21-8-7-9-21)32-17-23(14-20(4)27(32)30-25)31-12-10-22(28-5)11-13-31/h14-17,22,28H,1,7-13H2,2-6H3/b19-15+,29-24+.

What are the key properties of 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine?

1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine has a molecular weight of 431.63 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 170020517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).