methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate

C27H25Cl2N5O5 — CID 121295418

About methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate

methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate (PubChem CID 121295418) has the molecular formula C27H25Cl2N5O5 and a molecular weight of 570.43 g/mol. Its IUPAC name is methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate
• PubChem CID: 121295418
• Molecular Formula: C27H25Cl2N5O5
• Molecular Weight: 570.43 g/mol
• Exact Mass: 569.12
• IUPAC Name: methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate
• SMILES: COC(=O)[C@H](C)[C@H](C)n1c(=O)nc(Nc2ccc(Oc3cc(Cl)ccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C27H25Cl2N5O5/c1-16(24(35)38-3)17(2)34-26(36)32-25(33(27(34)37)15-18-4-6-19(28)7-5-18)31-21-8-10-22(11-9-21)39-23-14-20(29)12-13-30-23/h4-14,16-17H,15H2,1-3H3,(H,31,32,36)/t16-,17+/m1/s1
• InChIKey: DNGJRFWZQZNEAX-SJORKVTESA-N
• XLogP: 5.06
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.43
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate (CID 121295418) is methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate.

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

The canonical SMILES for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate is COC(=O)[C@H](C)[C@H](C)n1c(=O)nc(Nc2ccc(Oc3cc(Cl)ccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

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

The InChIKey is DNGJRFWZQZNEAX-SJORKVTESA-N. The full InChI is InChI=1S/C27H25Cl2N5O5/c1-16(24(35)38-3)17(2)34-26(36)32-25(33(27(34)37)15-18-4-6-19(28)7-5-18)31-21-8-10-22(11-9-21)39-23-14-20(29)12-13-30-23/h4-14,16-17H,15H2,1-3H3,(H,31,32,36)/t16-,17+/m1/s1.

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

methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate has a molecular weight of 570.43 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate is sourced from PubChem (CID 121295418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).