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

C27H25ClFN5O4 — CID 118683466

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

1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(3-methoxypropyl)-4-oxopyrimidine-5-carboxamide (PubChem CID 118683466) has the molecular formula C27H25ClFN5O4 and a molecular weight of 537.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(3-methoxypropyl)-4-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(3-methoxypropyl)-4-oxopyrimidine-5-carboxamide
• PubChem CID: 118683466
• Molecular Formula: C27H25ClFN5O4
• Molecular Weight: 537.98 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(3-methoxypropyl)-4-oxopyrimidine-5-carboxamide
• SMILES: COCCCNC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O
• InChI: InChI=1S/C27H25ClFN5O4/c1-37-15-3-14-30-25(35)22-17-34(16-18-6-8-19(28)9-7-18)27(33-26(22)36)31-20-10-12-21(13-11-20)38-24-5-2-4-23(29)32-24/h2,4-13,17H,3,14-16H2,1H3,(H,30,35)(H,31,33,36)
• InChIKey: GLTPMHOGIWNHHH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.98
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-methoxypropyl)-4-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(3-methoxypropyl)-4-oxopyrimidine-5-carboxamide (CID 118683466) is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(3-methoxypropyl)-4-oxopyrimidine-5-carboxamide.

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

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(3-methoxypropyl)-4-oxopyrimidine-5-carboxamide is COCCCNC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O.

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

The InChIKey is GLTPMHOGIWNHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O4/c1-37-15-3-14-30-25(35)22-17-34(16-18-6-8-19(28)9-7-18)27(33-26(22)36)31-20-10-12-21(13-11-20)38-24-5-2-4-23(29)32-24/h2,4-13,17H,3,14-16H2,1H3,(H,30,35)(H,31,33,36).

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

1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(3-methoxypropyl)-4-oxopyrimidine-5-carboxamide has a molecular weight of 537.98 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-methoxypropyl)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).