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

C28H29N5O5 — CID 118945262

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

methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (PubChem CID 118945262) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
• PubChem CID: 118945262
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
• SMILES: COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(Oc3cccnc3C)cc2)n(Cc2ccc(C)cc2)c1=O
• InChI: InChI=1S/C28H29N5O5/c1-18-7-9-21(10-8-18)17-32-26(31-27(35)33(28(32)36)16-19(2)25(34)37-4)30-22-11-13-23(14-12-22)38-24-6-5-15-29-20(24)3/h5-15,19H,16-17H2,1-4H3,(H,30,31,35)/t19-/m0/s1
• InChIKey: XCXJEXBSZDCXDR-IBGZPJMESA-N
• XLogP: 3.81
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (CID 118945262) is methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

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

The canonical SMILES for methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(Oc3cccnc3C)cc2)n(Cc2ccc(C)cc2)c1=O.

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

The InChIKey is XCXJEXBSZDCXDR-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29N5O5/c1-18-7-9-21(10-8-18)17-32-26(31-27(35)33(28(32)36)16-19(2)25(34)37-4)30-22-11-13-23(14-12-22)38-24-6-5-15-29-20(24)3/h5-15,19H,16-17H2,1-4H3,(H,30,31,35)/t19-/m0/s1.

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

methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate has a molecular weight of 515.57 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is sourced from PubChem (CID 118945262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).