3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene

C32H46N4 — CID 142511023

About 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene

3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511023) has the molecular formula C32H46N4 and a molecular weight of 486.75 g/mol. Its IUPAC name is 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

• Compound Name: 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene
• PubChem CID: 142511023
• Molecular Formula: C32H46N4
• Molecular Weight: 486.75 g/mol
• Exact Mass: 486.37
• IUPAC Name: 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene
• SMILES: C=C(C)/C(C)=C/C(=N\C)C1=C/C(=C\CC)N2C=C(C#CCN)C=CC2=N1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C22H26N4.C10H20/c1-6-8-19-14-21(20(24-5)13-17(4)16(2)3)25-22-11-10-18(9-7-12-23)15-26(19)22;1-5-7-8-10(4)9(3)6-2/h8,10-11,13-15H,2,6,12,23H2,1,3-5H3;8-9H,5-7H2,1-4H3/b17-13+,19-8+,24-20+;10-8-
• InChIKey: IXOMLNHEGCWQGQ-GZUFSQRFSA-N
• XLogP: 7.67
• TPSA: 53.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.75
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene?

The IUPAC name of 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene (CID 142511023) is 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene.

What is the SMILES notation for 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene?

The canonical SMILES for 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=N\C)C1=C/C(=C\CC)N2C=C(C#CCN)C=CC2=N1.CCC/C=C(/C)C(C)CC.

What is the InChIKey of 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene?

The InChIKey is IXOMLNHEGCWQGQ-GZUFSQRFSA-N. The full InChI is InChI=1S/C22H26N4.C10H20/c1-6-8-19-14-21(20(24-5)13-17(4)16(2)3)25-22-11-10-18(9-7-12-23)15-26(19)22;1-5-7-8-10(4)9(3)6-2/h8,10-11,13-15H,2,6,12,23H2,1,3-5H3;8-9H,5-7H2,1-4H3/b17-13+,19-8+,24-20+;10-8-.

What are the key properties of 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene?

3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 486.75 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).