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

C28H39N5O — CID 142510945

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

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 (PubChem CID 142510945) has the molecular formula C28H39N5O and a molecular weight of 461.65 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.

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
• PubChem CID: 142510945
• Molecular Formula: C28H39N5O
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.32
• 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
• 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
• InChI: InChI=1S/C28H39N5O/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/h14-16,18,22,34H,1,7-13,17H2,2-6H3/b20-15+,29-25+/t22-/m1/s1
• InChIKey: ALZZSRKMPANBRB-MJUXFZJOSA-N
• XLogP: 4.42
• TPSA: 54.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 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?

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 (CID 142510945) 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.

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?

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 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.

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?

The InChIKey is ALZZSRKMPANBRB-MJUXFZJOSA-N. The full InChI is InChI=1S/C28H39N5O/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/h14-16,18,22,34H,1,7-13,17H2,2-6H3/b20-15+,29-25+/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?

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 has a molecular weight of 461.65 g/mol, XLogP of 4.42, 6 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 is sourced from PubChem (CID 142510945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).