4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine

C29H40FN3 — CID 170018229

About 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine

4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine (PubChem CID 170018229) has the molecular formula C29H40FN3 and a molecular weight of 449.66 g/mol. Its IUPAC name is 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine
• PubChem CID: 170018229
• Molecular Formula: C29H40FN3
• Molecular Weight: 449.66 g/mol
• Exact Mass: 449.32
• IUPAC Name: 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine
• SMILES: C=C(C)/C(F)=C/C(=C\C)C1=CC(=C2CC2)N2C=C(N(CCC)CCCC(C)CC)C=CC2=N1
• InChI: InChI=1S/C29H40FN3/c1-7-16-32(17-10-11-22(6)8-2)25-14-15-29-31-27(23(9-3)18-26(30)21(4)5)19-28(24-12-13-24)33(29)20-25/h9,14-15,18-20,22H,4,7-8,10-13,16-17H2,1-3,5-6H3/b23-9-,26-18+
• InChIKey: IBCGNDRYIMMECH-DWHVSHNQSA-N
• XLogP: 7.96
• TPSA: 18.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.66
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine?

The IUPAC name of 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine (CID 170018229) is 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine.

What is the SMILES notation for 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine?

The canonical SMILES for 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine is C=C(C)/C(F)=C/C(=C\C)C1=CC(=C2CC2)N2C=C(N(CCC)CCCC(C)CC)C=CC2=N1.

What is the InChIKey of 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine?

The InChIKey is IBCGNDRYIMMECH-DWHVSHNQSA-N. The full InChI is InChI=1S/C29H40FN3/c1-7-16-32(17-10-11-22(6)8-2)25-14-15-29-31-27(23(9-3)18-26(30)21(4)5)19-28(24-12-13-24)33(29)20-25/h9,14-15,18-20,22H,4,7-8,10-13,16-17H2,1-3,5-6H3/b23-9-,26-18+.

What are the key properties of 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine?

4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine has a molecular weight of 449.66 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropylidene-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylhexyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine is sourced from PubChem (CID 170018229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).