4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine

C37H54N4 — CID 142511286

About 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine

4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine (PubChem CID 142511286) has the molecular formula C37H54N4 and a molecular weight of 554.87 g/mol. Its IUPAC name is 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine
• PubChem CID: 142511286
• Molecular Formula: C37H54N4
• Molecular Weight: 554.87 g/mol
• Exact Mass: 554.43
• IUPAC Name: 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine
• SMILES: C=C(CC)/C(C)=C/C(=C\CCC/C=C(/C)C(C)CC)C1=CC(=C2CCC2)N2C=C(N3CC(C)NC(C)C3)C=CC2=N1
• InChI: InChI=1S/C37H54N4/c1-9-26(3)28(5)15-12-11-13-16-33(21-29(6)27(4)10-2)35-22-36(32-17-14-18-32)41-25-34(19-20-37(41)39-35)40-23-30(7)38-31(8)24-40/h15-16,19-22,25-26,30-31,38H,4,9-14,17-18,23-24H2,1-3,5-8H3/b28-15-,29-21+,33-16+
• InChIKey: GXZBIIXVYDQHMK-DFBXAGJYSA-N
• XLogP: 9.12
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.87
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine?

The IUPAC name of 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine (CID 142511286) is 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine.

What is the SMILES notation for 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine?

The canonical SMILES for 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine is C=C(CC)/C(C)=C/C(=C\CCC/C=C(/C)C(C)CC)C1=CC(=C2CCC2)N2C=C(N3CC(C)NC(C)C3)C=CC2=N1.

What is the InChIKey of 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine?

The InChIKey is GXZBIIXVYDQHMK-DFBXAGJYSA-N. The full InChI is InChI=1S/C37H54N4/c1-9-26(3)28(5)15-12-11-13-16-33(21-29(6)27(4)10-2)35-22-36(32-17-14-18-32)41-25-34(19-20-37(41)39-35)40-23-30(7)38-31(8)24-40/h15-16,19-22,25-26,30-31,38H,4,9-14,17-18,23-24H2,1-3,5-8H3/b28-15-,29-21+,33-16+.

What are the key properties of 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine?

4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine has a molecular weight of 554.87 g/mol, XLogP of 9.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 142511286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).