(2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one

C28H30FN5O3 — CID 143760314

About (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one

(2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one (PubChem CID 143760314) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one
• PubChem CID: 143760314
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one
• SMILES: COc1cc(/C=C2\N=C3N(CCCO)CCC(C4C=CC=C(F)C=C4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C28H30FN5O3/c1-19-17-33(18-30-19)25-10-7-20(16-26(25)37-2)15-23-27(36)34-24(21-5-3-6-22(29)9-8-21)11-13-32(12-4-14-35)28(34)31-23/h3,5-10,15-18,21,24,35H,4,11-14H2,1-2H3/b23-15-
• InChIKey: UTEAINAHMHTSAW-HAHDFKILSA-N
• XLogP: 3.78
• TPSA: 83.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one?

The IUPAC name of (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one (CID 143760314) is (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one.

What is the SMILES notation for (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one?

The canonical SMILES for (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one is COc1cc(/C=C2\N=C3N(CCCO)CCC(C4C=CC=C(F)C=C4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one?

The InChIKey is UTEAINAHMHTSAW-HAHDFKILSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-19-17-33(18-30-19)25-10-7-20(16-26(25)37-2)15-23-27(36)34-24(21-5-3-6-22(29)9-8-21)11-13-32(12-4-14-35)28(34)31-23/h3,5-10,15-18,21,24,35H,4,11-14H2,1-2H3/b23-15-.

What are the key properties of (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one?

(2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one has a molecular weight of 503.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-(4-fluorocyclohepta-2,4,6-trien-1-yl)-8-(3-hydroxypropyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one is sourced from PubChem (CID 143760314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).