(E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine

C27H37N5 — CID 142510974

About (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine

(E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine (PubChem CID 142510974) has the molecular formula C27H37N5 and a molecular weight of 431.63 g/mol. Its IUPAC name is (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine.

Molecular Properties

• Compound Name: (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
• PubChem CID: 142510974
• Molecular Formula: C27H37N5
• Molecular Weight: 431.63 g/mol
• Exact Mass: 431.30
• IUPAC Name: (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
• SMILES: C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C)C(C)C3)C=CC2=N1
• InChI: InChI=1S/C27H37N5/c1-7-19(2)20(3)15-24(28-5)25-16-26(22-9-8-10-22)32-18-23(11-12-27(32)29-25)31-14-13-30(6)21(4)17-31/h11-12,15-16,18,21H,2,7-10,13-14,17H2,1,3-6H3/b20-15+,28-24+
• InChIKey: JLKAEUSFWAHPIF-XINRQAASSA-N
• XLogP: 5.05
• TPSA: 34.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?

The IUPAC name of (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine (CID 142510974) is (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine.

What is the SMILES notation for (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?

The canonical SMILES for (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine is C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C)C(C)C3)C=CC2=N1.

What is the InChIKey of (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?

The InChIKey is JLKAEUSFWAHPIF-XINRQAASSA-N. The full InChI is InChI=1S/C27H37N5/c1-7-19(2)20(3)15-24(28-5)25-16-26(22-9-8-10-22)32-18-23(11-12-27(32)29-25)31-14-13-30(6)21(4)17-31/h11-12,15-16,18,21H,2,7-10,13-14,17H2,1,3-6H3/b20-15+,28-24+.

What are the key properties of (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine?

(E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine has a molecular weight of 431.63 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine is sourced from PubChem (CID 142510974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).