N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine

C28H31N5O2 — CID 76692576

About N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine

N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine (PubChem CID 76692576) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine.

Molecular Properties

• Compound Name: N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine
• PubChem CID: 76692576
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine
• SMILES: CON=C1C(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)CCC2=NCCC(C)(c3ccccc3)N21
• InChI: InChI=1S/C28H31N5O2/c1-20-18-32(19-30-20)24-12-10-21(17-25(24)34-3)16-22-11-13-26-29-15-14-28(2,23-8-6-5-7-9-23)33(26)27(22)31-35-4/h5-10,12,16-19H,11,13-15H2,1-4H3
• InChIKey: DHMVILXMEGVMOJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 64.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine?

The IUPAC name of N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine (CID 76692576) is N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine.

What is the SMILES notation for N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine?

The canonical SMILES for N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine is CON=C1C(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)CCC2=NCCC(C)(c3ccccc3)N21.

What is the InChIKey of N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine?

The InChIKey is DHMVILXMEGVMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-20-18-32(19-30-20)24-12-10-21(17-25(24)34-3)16-22-11-13-26-29-15-14-28(2,23-8-6-5-7-9-23)33(26)27(22)31-35-4/h5-10,12,16-19H,11,13-15H2,1-4H3.

What are the key properties of N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine?

N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine has a molecular weight of 469.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methoxy-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4-phenyl-2,3,8,9-tetrahydropyrido[1,2-a]pyrimidin-6-imine is sourced from PubChem (CID 76692576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).