methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate

C28H28FN5O5 — CID 144757211

About methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate

methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (PubChem CID 144757211) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
• PubChem CID: 144757211
• Molecular Formula: C28H28FN5O5
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.21
• IUPAC Name: methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc(Oc3ncccc3F)cc2)n(Cc2ccc(C)cc2)c1=O
• InChI: InChI=1S/C28H28FN5O5/c1-18-7-9-19(10-8-18)16-33-25(32-26(36)34(27(33)37)17-28(2,3)24(35)38-4)31-20-11-13-21(14-12-20)39-23-22(29)6-5-15-30-23/h5-15H,16-17H2,1-4H3,(H,31,32,36)
• InChIKey: AABLJTAYFHOEJB-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (CID 144757211) is methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc(Oc3ncccc3F)cc2)n(Cc2ccc(C)cc2)c1=O.

What is the InChIKey of methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?

The InChIKey is AABLJTAYFHOEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-18-7-9-19(10-8-18)16-33-25(32-26(36)34(27(33)37)17-28(2,3)24(35)38-4)31-20-11-13-21(14-12-20)39-23-22(29)6-5-15-30-23/h5-15H,16-17H2,1-4H3,(H,31,32,36).

What are the key properties of methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?

methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 533.56 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 144757211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).