1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide

C27H21ClFN7O4 — CID 118683483

About 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide

1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide (PubChem CID 118683483) has the molecular formula C27H21ClFN7O4 and a molecular weight of 561.96 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide
• PubChem CID: 118683483
• Molecular Formula: C27H21ClFN7O4
• Molecular Weight: 561.96 g/mol
• Exact Mass: 561.13
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide
• SMILES: Cc1nc(CNC(=O)c2cn(Cc3ccc(Cl)cc3)c(Nc3ccc(Oc4cccc(F)n4)cc3)nc2=O)no1
• InChI: InChI=1S/C27H21ClFN7O4/c1-16-31-23(35-40-16)13-30-25(37)21-15-36(14-17-5-7-18(28)8-6-17)27(34-26(21)38)32-19-9-11-20(12-10-19)39-24-4-2-3-22(29)33-24/h2-12,15H,13-14H2,1H3,(H,30,37)(H,32,34,38)
• InChIKey: SJCJTPFDBKPUFK-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 137.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.96
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide (CID 118683483) is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide is Cc1nc(CNC(=O)c2cn(Cc3ccc(Cl)cc3)c(Nc3ccc(Oc4cccc(F)n4)cc3)nc2=O)no1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide?

The InChIKey is SJCJTPFDBKPUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN7O4/c1-16-31-23(35-40-16)13-30-25(37)21-15-36(14-17-5-7-18(28)8-6-17)27(34-26(21)38)32-19-9-11-20(12-10-19)39-24-4-2-3-22(29)33-24/h2-12,15H,13-14H2,1H3,(H,30,37)(H,32,34,38).

What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide?

1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide has a molecular weight of 561.96 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).