5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione

C27H20ClFN4O5 — CID 155803131

About 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione

5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 155803131) has the molecular formula C27H20ClFN4O5 and a molecular weight of 534.93 g/mol. Its IUPAC name is 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 155803131
• Molecular Formula: C27H20ClFN4O5
• Molecular Weight: 534.93 g/mol
• Exact Mass: 534.11
• IUPAC Name: 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: O=C1NCC(C2=CC(c3cc(Cl)cc(OCc4ccccc4F)c3)C(=O)N(c3cccnc3)C2=O)C(=O)N1
• InChI: InChI=1S/C27H20ClFN4O5/c28-17-8-16(9-19(10-17)38-14-15-4-1-2-6-23(15)29)20-11-21(22-13-31-27(37)32-24(22)34)26(36)33(25(20)35)18-5-3-7-30-12-18/h1-12,20,22H,13-14H2,(H2,31,32,34,37)
• InChIKey: JRMXXXFBUXUEQB-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.93
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 155803131) is 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione is O=C1NCC(C2=CC(c3cc(Cl)cc(OCc4ccccc4F)c3)C(=O)N(c3cccnc3)C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is JRMXXXFBUXUEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O5/c28-17-8-16(9-19(10-17)38-14-15-4-1-2-6-23(15)29)20-11-21(22-13-31-27(37)32-24(22)34)26(36)33(25(20)35)18-5-3-7-30-12-18/h1-12,20,22H,13-14H2,(H2,31,32,34,37).

What are the key properties of 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione?

5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 534.93 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-chloro-5-[(2-fluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 155803131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).