methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate

C26H24ClN5O5 — CID 121295638

IUPACmethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(Oc3cccnc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H24ClN5O5/c1-17(23(33)36-2)15-32-25(34)30-24(31(26(32)35)16-18-5-7-19(27)8-6-18)29-20-9-11-21(12-10-20)37-22-4-3-13-28-14-22/h3-14,17H,15-16H2,1-2H3,(H,29,30,34)/t17-/m0/s1
InChIKeyWXNDWNIQUIJLOI-KRWDZBQOSA-N
MW521.96 g/mol
LogP3.85
Rot. Bonds9

About methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate

methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate (PubChem CID 121295638) has the molecular formula C26H24ClN5O5 and a molecular weight of 521.96 g/mol. Its IUPAC name is methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate
PubChem CID121295638
Molecular FormulaC26H24ClN5O5
Molecular Weight521.96 g/mol
Exact Mass521.15
IUPAC Namemethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(Oc3cccnc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H24ClN5O5/c1-17(23(33)36-2)15-32-25(34)30-24(31(26(32)35)16-18-5-7-19(27)8-6-18)29-20-9-11-21(12-10-20)37-22-4-3-13-28-14-22/h3-14,17H,15-16H2,1-2H3,(H,29,30,34)/t17-/m0/s1
InChIKeyWXNDWNIQUIJLOI-KRWDZBQOSA-N
XLogP3.85
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.96
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
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
(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
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578468
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278497
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295474
1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione
CID 130278379
1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione
CID 159389633
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295631
N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 118945672
5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid
CID 130278369
3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295478

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate (CID 121295638) is methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate is COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(Oc3cccnc3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate?
The InChIKey is WXNDWNIQUIJLOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24ClN5O5/c1-17(23(33)36-2)15-32-25(34)30-24(31(26(32)35)16-18-5-7-19(27)8-6-18)29-20-9-11-21(12-10-20)37-22-4-3-13-28-14-22/h3-14,17H,15-16H2,1-2H3,(H,29,30,34)/t17-/m0/s1.
What are the key properties of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate?
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate has a molecular weight of 521.96 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 121295638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).