(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

C26H24ClN5O6 — CID 121295489

IUPAC(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCOc1cc(Oc2ccc(Nc3nc(=O)n(C[C@H](C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2)ccn1
InChIInChI=1S/C26H24ClN5O6/c1-16(23(33)34)14-32-25(35)30-24(31(26(32)36)15-17-3-5-18(27)6-4-17)29-19-7-9-20(10-8-19)38-21-11-12-28-22(13-21)37-2/h3-13,16H,14-15H2,1-2H3,(H,33,34)(H,29,30,35)/t16-/m0/s1
InChIKeyPCSHZCDBGBQQOM-INIZCTEOSA-N
MW537.96 g/mol
LogP3.77
Rot. Bonds10

About (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 121295489) has the molecular formula C26H24ClN5O6 and a molecular weight of 537.96 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID121295489
Molecular FormulaC26H24ClN5O6
Molecular Weight537.96 g/mol
Exact Mass537.14
IUPAC Name(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCOc1cc(Oc2ccc(Nc3nc(=O)n(C[C@H](C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2)ccn1
InChIInChI=1S/C26H24ClN5O6/c1-16(23(33)34)14-32-25(35)30-24(31(26(32)36)15-17-3-5-18(27)6-4-17)29-19-7-9-20(10-8-19)38-21-11-12-28-22(13-21)37-2/h3-13,16H,14-15H2,1-2H3,(H,33,34)(H,29,30,35)/t16-/m0/s1
InChIKeyPCSHZCDBGBQQOM-INIZCTEOSA-N
XLogP3.77
TPSA137.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 121295489) is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is COc1cc(Oc2ccc(Nc3nc(=O)n(C[C@H](C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2)ccn1.
What is the InChIKey of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is PCSHZCDBGBQQOM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24ClN5O6/c1-16(23(33)34)14-32-25(35)30-24(31(26(32)36)15-17-3-5-18(27)6-4-17)29-19-7-9-20(10-8-19)38-21-11-12-28-22(13-21)37-2/h3-13,16H,14-15H2,1-2H3,(H,33,34)(H,29,30,35)/t16-/m0/s1.
What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 537.96 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121295489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).