methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate

C26H24ClN5O6 — CID 144757279

IUPACmethyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate
SMILESCOC(=O)C[C@H](C)n1c(=O)nc(Nc2ccc(Oc3cc(=O)cc[nH]3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H24ClN5O6/c1-16(13-23(34)37-2)32-25(35)30-24(31(26(32)36)15-17-3-5-18(27)6-4-17)29-19-7-9-21(10-8-19)38-22-14-20(33)11-12-28-22/h3-12,14,16H,13,15H2,1-2H3,(H,28,33)(H,29,30,35)/t16-/m0/s1
InChIKeyDPQDOTUJFJMXTC-INIZCTEOSA-N
MW537.96 g/mol
LogP3.45
Rot. Bonds9

About methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate

methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate (PubChem CID 144757279) has the molecular formula C26H24ClN5O6 and a molecular weight of 537.96 g/mol. Its IUPAC name is methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate
PubChem CID144757279
Molecular FormulaC26H24ClN5O6
Molecular Weight537.96 g/mol
Exact Mass537.14
IUPAC Namemethyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate
SMILESCOC(=O)C[C@H](C)n1c(=O)nc(Nc2ccc(Oc3cc(=O)cc[nH]3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H24ClN5O6/c1-16(13-23(34)37-2)32-25(35)30-24(31(26(32)36)15-17-3-5-18(27)6-4-17)29-19-7-9-21(10-8-19)38-22-14-20(33)11-12-28-22/h3-12,14,16H,13,15H2,1-2H3,(H,28,33)(H,29,30,35)/t16-/m0/s1
InChIKeyDPQDOTUJFJMXTC-INIZCTEOSA-N
XLogP3.45
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate?
The IUPAC name of methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate (CID 144757279) is methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate.
What is the SMILES notation for methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate?
The canonical SMILES for methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate is COC(=O)C[C@H](C)n1c(=O)nc(Nc2ccc(Oc3cc(=O)cc[nH]3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate?
The InChIKey is DPQDOTUJFJMXTC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24ClN5O6/c1-16(13-23(34)37-2)32-25(35)30-24(31(26(32)36)15-17-3-5-18(27)6-4-17)29-19-7-9-21(10-8-19)38-22-14-20(33)11-12-28-22/h3-12,14,16H,13,15H2,1-2H3,(H,28,33)(H,29,30,35)/t16-/m0/s1.
What are the key properties of methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate?
methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate has a molecular weight of 537.96 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-[(4-oxo-1H-pyridin-2-yl)oxy]anilino]-1,3,5-triazin-1-yl]butanoate is sourced from PubChem (CID 144757279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).