2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol

C28H39N5O — CID 170021173

About 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol

2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol (PubChem CID 170021173) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
• PubChem CID: 170021173
• Molecular Formula: C28H39N5O
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.32
• IUPAC Name: 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
• SMILES: C=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(CCO)CC3)C=CC2=N1
• InChI: InChI=1S/C28H39N5O/c1-5-7-21(2)22(3)18-25(29-4)26-19-27(23-8-6-9-23)33-20-24(10-11-28(33)30-26)32-14-12-31(13-15-32)16-17-34/h10-11,18-20,34H,2,5-9,12-17H2,1,3-4H3/b22-18+,29-25+
• InChIKey: CFIFFQHRHNHAEM-QVSCTJMBSA-N
• XLogP: 4.42
• TPSA: 54.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• 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-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol (CID 170021173) is 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol is C=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(CCO)CC3)C=CC2=N1.

What is the InChIKey of 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

The InChIKey is CFIFFQHRHNHAEM-QVSCTJMBSA-N. The full InChI is InChI=1S/C28H39N5O/c1-5-7-21(2)22(3)18-25(29-4)26-19-27(23-8-6-9-23)33-20-24(10-11-28(33)30-26)32-14-12-31(13-15-32)16-17-34/h10-11,18-20,34H,2,5-9,12-17H2,1,3-4H3/b22-18+,29-25+.

What are the key properties of 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol has a molecular weight of 461.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 170021173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).