2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

C24H18FIN2O3 — CID 58101031

About 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 58101031) has the molecular formula C24H18FIN2O3 and a molecular weight of 528.32 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 58101031
• Molecular Formula: C24H18FIN2O3
• Molecular Weight: 528.32 g/mol
• Exact Mass: 528.03
• IUPAC Name: 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
• SMILES: O=C(CCc1ccc(F)cc1)c1nc2ccc(I)cn2c(=O)c1OCc1ccccc1
• InChI: InChI=1S/C24H18FIN2O3/c25-18-9-6-16(7-10-18)8-12-20(29)22-23(31-15-17-4-2-1-3-5-17)24(30)28-14-19(26)11-13-21(28)27-22/h1-7,9-11,13-14H,8,12,15H2
• InChIKey: ILJQAFFZMJDKMO-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 60.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.32
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (CID 58101031) is 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is O=C(CCc1ccc(F)cc1)c1nc2ccc(I)cn2c(=O)c1OCc1ccccc1.

What is the InChIKey of 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?

The InChIKey is ILJQAFFZMJDKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FIN2O3/c25-18-9-6-16(7-10-18)8-12-20(29)22-23(31-15-17-4-2-1-3-5-17)24(30)28-14-19(26)11-13-21(28)27-22/h1-7,9-11,13-14H,8,12,15H2.

What are the key properties of 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?

2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 528.32 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58101031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).