(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C28H30FN5O2 — CID 25185317

About (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 25185317) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
• PubChem CID: 25185317
• Molecular Formula: C28H30FN5O2
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.24
• IUPAC Name: (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
• SMILES: [H]/N=C1/N(C(C)c2ccc(F)cc2)C(=O)/C(=C/c2ccc(-n3cnc(C)c3)c(OC)c2)C2(C)CCCN12
• InChI: InChI=1S/C28H30FN5O2/c1-18-16-32(17-31-18)24-11-6-20(15-25(24)36-4)14-23-26(35)34(19(2)21-7-9-22(29)10-8-21)27(30)33-13-5-12-28(23,33)3/h6-11,14-17,19,30H,5,12-13H2,1-4H3/b23-14-,30-27+
• InChIKey: QALWFTIVGBSBEH-CTMKFROTSA-N
• XLogP: 5.10
• TPSA: 74.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?

The IUPAC name of (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 25185317) is (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

What is the SMILES notation for (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?

The canonical SMILES for (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is [H]/N=C1/N(C(C)c2ccc(F)cc2)C(=O)/C(=C/c2ccc(-n3cnc(C)c3)c(OC)c2)C2(C)CCCN12.

What is the InChIKey of (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?

The InChIKey is QALWFTIVGBSBEH-CTMKFROTSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-18-16-32(17-31-18)24-11-6-20(15-25(24)36-4)14-23-26(35)34(19(2)21-7-9-22(29)10-8-21)27(30)33-13-5-12-28(23,33)3/h6-11,14-17,19,30H,5,12-13H2,1-4H3/b23-14-,30-27+.

What are the key properties of (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?

(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 487.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 25185317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).