(E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine

C28H33FN6O — CID 143770234

About (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine

(E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine (PubChem CID 143770234) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine.

Molecular Properties

• Compound Name: (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine
• PubChem CID: 143770234
• Molecular Formula: C28H33FN6O
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.27
• IUPAC Name: (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine
• SMILES: CCC/C=C1/N(/N=C(C)/C=C/c2cnc(-n3cnc(C)c3)c(OC)c2)CCCN1c1ccc(F)cc1
• InChI: InChI=1S/C28H33FN6O/c1-5-6-8-27-34(25-13-11-24(29)12-14-25)15-7-16-35(27)32-21(2)9-10-23-17-26(36-4)28(30-18-23)33-19-22(3)31-20-33/h8-14,17-20H,5-7,15-16H2,1-4H3/b10-9+,27-8+,32-21+
• InChIKey: NUEZEWJEEONNPJ-IJDFJSJTSA-N
• XLogP: 5.97
• TPSA: 58.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine?

The IUPAC name of (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine (CID 143770234) is (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine.

What is the SMILES notation for (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine?

The canonical SMILES for (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine is CCC/C=C1/N(/N=C(C)/C=C/c2cnc(-n3cnc(C)c3)c(OC)c2)CCCN1c1ccc(F)cc1.

What is the InChIKey of (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine?

The InChIKey is NUEZEWJEEONNPJ-IJDFJSJTSA-N. The full InChI is InChI=1S/C28H33FN6O/c1-5-6-8-27-34(25-13-11-24(29)12-14-25)15-7-16-35(27)32-21(2)9-10-23-17-26(36-4)28(30-18-23)33-19-22(3)31-20-33/h8-14,17-20H,5-7,15-16H2,1-4H3/b10-9+,27-8+,32-21+.

What are the key properties of (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine?

(E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine has a molecular weight of 488.61 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine is sourced from PubChem (CID 143770234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).