2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene

C₃₈H₅₉N₅O — CID 142510944

About 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene

2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142510944) has the molecular formula C₃₈H₅₉N₅O and a molecular weight of 601.92 g/mol. Its IUPAC name is 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

• Compound Name: 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene
• PubChem CID: 142510944
• Molecular Formula: C₃₈H₅₉N₅O
• Molecular Weight: 601.92 g/mol
• Exact Mass: 601.47
• IUPAC Name: 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene
• SMILES: C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(CCO)[C@H](C)C3)C=C(C)C2=N1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C28H39N5O.C10H20/c1-19(2)20(3)15-25(29-6)26-16-27(23-8-7-9-23)33-18-24(14-21(4)28(33)30-26)32-11-10-31(12-13-34)22(5)17-32;1-5-7-8-10(4)9(3)6-2/h14-16,18,22,34H,1,7-13,17H2,2-6H3;8-9H,5-7H2,1-4H3/b20-15+,29-25+;10-8-/t22-;/m1./s1
• InChIKey: XNJSCDBWGLXRIN-ILILDMJOSA-N
• XLogP: 8.19
• TPSA: 54.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.92
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene?

The IUPAC name of 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene (CID 142510944) is 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene.

What is the SMILES notation for 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene?

The canonical SMILES for 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(CCO)[C@H](C)C3)C=C(C)C2=N1.CCC/C=C(/C)C(C)CC.

What is the InChIKey of 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene?

The InChIKey is XNJSCDBWGLXRIN-ILILDMJOSA-N. The full InChI is InChI=1S/C28H39N5O.C10H20/c1-19(2)20(3)15-25(29-6)26-16-27(23-8-7-9-23)33-18-24(14-21(4)28(33)30-26)32-11-10-31(12-13-34)22(5)17-32;1-5-7-8-10(4)9(3)6-2/h14-16,18,22,34H,1,7-13,17H2,2-6H3;8-9H,5-7H2,1-4H3/b20-15+,29-25+;10-8-/t22-;/m1./s1.

What are the key properties of 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene?

2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 601.92 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142510944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142510944 — identifiers, structure, computed properties (public domain)

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