(2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one

C28H30FN5O3 — CID 25188361

About (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one

(2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one (PubChem CID 25188361) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one
• PubChem CID: 25188361
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one
• SMILES: CCCN1CCC(CO)(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
• InChI: InChI=1S/C28H30FN5O3/c1-4-12-32-13-11-28(17-35,21-6-8-22(29)9-7-21)34-26(36)23(31-27(32)34)14-20-5-10-24(25(15-20)37-3)33-16-19(2)30-18-33/h5-10,14-16,18,35H,4,11-13,17H2,1-3H3/b23-14-
• InChIKey: MMFHLGIDDYZWDD-UCQKPKSFSA-N
• XLogP: 3.87
• 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	3.87
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-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one?

The IUPAC name of (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one (CID 25188361) is (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one.

What is the SMILES notation for (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one?

The canonical SMILES for (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one is CCCN1CCC(CO)(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12.

What is the InChIKey of (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one?

The InChIKey is MMFHLGIDDYZWDD-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-4-12-32-13-11-28(17-35,21-6-8-22(29)9-7-21)34-26(36)23(31-27(32)34)14-20-5-10-24(25(15-20)37-3)33-16-19(2)30-18-33/h5-10,14-16,18,35H,4,11-13,17H2,1-3H3/b23-14-.

What are the key properties of (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one?

(2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one has a molecular weight of 503.58 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one is sourced from PubChem (CID 25188361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).