(2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine

C29H40N4 — CID 170019972

About (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine

(2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine (PubChem CID 170019972) has the molecular formula C29H40N4 and a molecular weight of 444.67 g/mol. Its IUPAC name is (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine
• PubChem CID: 170019972
• Molecular Formula: C29H40N4
• Molecular Weight: 444.67 g/mol
• Exact Mass: 444.33
• IUPAC Name: (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine
• SMILES: C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CC2)N2C=C(N3CCCC(C)C(C)CC3)C=C(C)C2=N1
• InChI: InChI=1S/C29H40N4/c1-19(2)22(5)16-26(30-7)27-17-28(24-10-11-24)33-18-25(15-23(6)29(33)31-27)32-13-8-9-20(3)21(4)12-14-32/h15-18,20-21H,1,8-14H2,2-7H3/b22-16+,30-26+
• InChIKey: LGJBSXVTSZNTSQ-IZRKHXBQSA-N
• XLogP: 6.78
• TPSA: 31.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.67
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine?

The IUPAC name of (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine (CID 170019972) is (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine.

What is the SMILES notation for (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine?

The canonical SMILES for (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CC2)N2C=C(N3CCCC(C)C(C)CC3)C=C(C)C2=N1.

What is the InChIKey of (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine?

The InChIKey is LGJBSXVTSZNTSQ-IZRKHXBQSA-N. The full InChI is InChI=1S/C29H40N4/c1-19(2)22(5)16-26(30-7)27-17-28(24-10-11-24)33-18-25(15-23(6)29(33)31-27)32-13-8-9-20(3)21(4)12-14-32/h15-18,20-21H,1,8-14H2,2-7H3/b22-16+,30-26+.

What are the key properties of (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine?

(2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine has a molecular weight of 444.67 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine is sourced from PubChem (CID 170019972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).