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

C25H33N5O — CID 142511443

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

2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol (PubChem CID 142511443) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
• PubChem CID: 142511443
• Molecular Formula: C25H33N5O
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.27
• IUPAC Name: 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
• SMILES: C=C/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(CCO)CC3)C=CC2=N1
• InChI: InChI=1S/C25H33N5O/c1-4-19(2)16-22(26-3)23-17-24(20-6-5-7-20)30-18-21(8-9-25(30)27-23)29-12-10-28(11-13-29)14-15-31/h4,8-9,16-18,31H,1,5-7,10-15H2,2-3H3/b19-16+,26-22+
• InChIKey: PYCBFNRFEDFJDZ-FVGURSDHSA-N
• XLogP: 3.25
• TPSA: 54.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	3.25
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-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol (CID 142511443) is 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]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-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol is C=C/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-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

The InChIKey is PYCBFNRFEDFJDZ-FVGURSDHSA-N. The full InChI is InChI=1S/C25H33N5O/c1-4-19(2)16-22(26-3)23-17-24(20-6-5-7-20)30-18-21(8-9-25(30)27-23)29-12-10-28(11-13-29)14-15-31/h4,8-9,16-18,31H,1,5-7,10-15H2,2-3H3/b19-16+,26-22+.

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

2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol has a molecular weight of 419.57 g/mol, XLogP of 3.25, 6 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-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 142511443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).