1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide

C28H24F3N5O4 — CID 118683493

IUPAC1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
SMILESO=C(NC1CCOCC1)c1cn(Cc2ccc(F)cc2F)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O
InChIInChI=1S/C28H24F3N5O4/c29-18-5-4-17(23(30)14-18)15-36-16-22(26(37)32-20-10-12-39-13-11-20)27(38)35-28(36)33-19-6-8-21(9-7-19)40-25-3-1-2-24(31)34-25/h1-9,14,16,20H,10-13,15H2,(H,32,37)(H,33,35,38)
InChIKeyMZASAQIJPSBAMG-UHFFFAOYSA-N
MW551.53 g/mol
LogP4.55
Rot. Bonds8

About 1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide

1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide (PubChem CID 118683493) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
PubChem CID118683493
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC Name1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
SMILESO=C(NC1CCOCC1)c1cn(Cc2ccc(F)cc2F)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O
InChIInChI=1S/C28H24F3N5O4/c29-18-5-4-17(23(30)14-18)15-36-16-22(26(37)32-20-10-12-39-13-11-20)27(38)35-28(36)33-19-6-8-21(9-7-19)40-25-3-1-2-24(31)34-25/h1-9,14,16,20H,10-13,15H2,(H,32,37)(H,33,35,38)
InChIKeyMZASAQIJPSBAMG-UHFFFAOYSA-N
XLogP4.55
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide (CID 118683493) is 1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide is O=C(NC1CCOCC1)c1cn(Cc2ccc(F)cc2F)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The InChIKey is MZASAQIJPSBAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c29-18-5-4-17(23(30)14-18)15-36-16-22(26(37)32-20-10-12-39-13-11-20)27(38)35-28(36)33-19-6-8-21(9-7-19)40-25-3-1-2-24(31)34-25/h1-9,14,16,20H,10-13,15H2,(H,32,37)(H,33,35,38).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).