2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide

C23H23IN6O3 — CID 53378312

About 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide

2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide (PubChem CID 53378312) has the molecular formula C23H23IN6O3 and a molecular weight of 558.38 g/mol. Its IUPAC name is 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
• PubChem CID: 53378312
• Molecular Formula: C23H23IN6O3
• Molecular Weight: 558.38 g/mol
• Exact Mass: 558.09
• IUPAC Name: 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
• SMILES: O=C(NCC(=O)N1CCN(c2ncc(OCc3ccccc3)cn2)CC1)c1ccnc(I)c1
• InChI: InChI=1S/C23H23IN6O3/c24-20-12-18(6-7-25-20)22(32)26-15-21(31)29-8-10-30(11-9-29)23-27-13-19(14-28-23)33-16-17-4-2-1-3-5-17/h1-7,12-14H,8-11,15-16H2,(H,26,32)
• InChIKey: BDGQNGIASDXOEN-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.38
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?

The IUPAC name of 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide (CID 53378312) is 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?

The canonical SMILES for 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide is O=C(NCC(=O)N1CCN(c2ncc(OCc3ccccc3)cn2)CC1)c1ccnc(I)c1.

What is the InChIKey of 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?

The InChIKey is BDGQNGIASDXOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN6O3/c24-20-12-18(6-7-25-20)22(32)26-15-21(31)29-8-10-30(11-9-29)23-27-13-19(14-28-23)33-16-17-4-2-1-3-5-17/h1-7,12-14H,8-11,15-16H2,(H,26,32).

What are the key properties of 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?

2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 558.38 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 53378312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).