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

C28H25F2N5O4 — CID 118683420

IUPAC1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
SMILESO=C(NC1CCOCC1)c1cn(Cc2ccc(F)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O
InChIInChI=1S/C28H25F2N5O4/c29-19-6-4-18(5-7-19)16-35-17-23(26(36)31-21-12-14-38-15-13-21)27(37)34-28(35)32-20-8-10-22(11-9-20)39-25-3-1-2-24(30)33-25/h1-11,17,21H,12-16H2,(H,31,36)(H,32,34,37)
InChIKeyWATUBWWPJFPOGJ-UHFFFAOYSA-N
MW533.54 g/mol
LogP4.41
Rot. Bonds8

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

1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide (PubChem CID 118683420) has the molecular formula C28H25F2N5O4 and a molecular weight of 533.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
PubChem CID118683420
Molecular FormulaC28H25F2N5O4
Molecular Weight533.54 g/mol
Exact Mass533.19
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
SMILESO=C(NC1CCOCC1)c1cn(Cc2ccc(F)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O
InChIInChI=1S/C28H25F2N5O4/c29-19-6-4-18(5-7-19)16-35-17-23(26(36)31-21-12-14-38-15-13-21)27(37)34-28(35)32-20-8-10-22(11-9-20)39-25-3-1-2-24(30)33-25/h1-11,17,21H,12-16H2,(H,31,36)(H,32,34,37)
InChIKeyWATUBWWPJFPOGJ-UHFFFAOYSA-N
XLogP4.41
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.41
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-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide (CID 118683420) is 1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide is O=C(NC1CCOCC1)c1cn(Cc2ccc(F)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The InChIKey is WATUBWWPJFPOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O4/c29-19-6-4-18(5-7-19)16-35-17-23(26(36)31-21-12-14-38-15-13-21)27(37)34-28(35)32-20-8-10-22(11-9-20)39-25-3-1-2-24(30)33-25/h1-11,17,21H,12-16H2,(H,31,36)(H,32,34,37).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide has a molecular weight of 533.54 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).