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

C27H19ClF2N4O5 — CID 155803132

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

5-[3-[3-chloro-5-[(2,6-difluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 155803132) has the molecular formula C27H19ClF2N4O5 and a molecular weight of 552.92 g/mol. Its IUPAC name is 5-[3-[3-chloro-5-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 155803132
• Molecular Formula: C27H19ClF2N4O5
• Molecular Weight: 552.92 g/mol
• Exact Mass: 552.10
• IUPAC Name: 5-[3-[3-chloro-5-[(2,6-difluorophenyl)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(OCc4c(F)cccc4F)c3)C(=O)N(c3cccnc3)C2=O)C(=O)N1
• InChI: InChI=1S/C27H19ClF2N4O5/c28-15-7-14(8-17(9-15)39-13-21-22(29)4-1-5-23(21)30)18-10-19(20-12-32-27(38)33-24(20)35)26(37)34(25(18)36)16-3-2-6-31-11-16/h1-11,18,20H,12-13H2,(H2,32,33,35,38)
• InChIKey: FZKLJQUPSFXANF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.92
LogP ≤ 5	3.63
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-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 155803132) is 5-[3-[3-chloro-5-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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(OCc4c(F)cccc4F)c3)C(=O)N(c3cccnc3)C2=O)C(=O)N1.

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

The InChIKey is FZKLJQUPSFXANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N4O5/c28-15-7-14(8-17(9-15)39-13-21-22(29)4-1-5-23(21)30)18-10-19(20-12-32-27(38)33-24(20)35)26(37)34(25(18)36)16-3-2-6-31-11-16/h1-11,18,20H,12-13H2,(H2,32,33,35,38).

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

5-[3-[3-chloro-5-[(2,6-difluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 552.92 g/mol, XLogP of 3.63, 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-[(2,6-difluorophenyl)methoxy]phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 155803132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).