3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid

C25H30N4O5 — CID 130278488

IUPAC3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid
SMILESCCCCCOc1ccc(Nc2nc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C25H30N4O5/c1-3-4-5-16-34-21-12-10-20(11-13-21)26-23-27-24(32)28(15-14-22(30)31)25(33)29(23)17-19-8-6-18(2)7-9-19/h6-13H,3-5,14-17H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyFSTUZRGCAFRWRF-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.55
Rot. Bonds12

About 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid

3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid (PubChem CID 130278488) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid
PubChem CID130278488
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid
SMILESCCCCCOc1ccc(Nc2nc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C25H30N4O5/c1-3-4-5-16-34-21-12-10-20(11-13-21)26-23-27-24(32)28(15-14-22(30)31)25(33)29(23)17-19-8-6-18(2)7-9-19/h6-13H,3-5,14-17H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyFSTUZRGCAFRWRF-UHFFFAOYSA-N
XLogP3.55
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278228
(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 118945221
(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 118945257
(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 130278166
ethyl 3-[4-(3,4-dimethylanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945244
5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
CID 130278616
3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278631
6-[4-[[5-ethyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxamide
CID 118945736
6-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid
CID 130278244
1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 144757353
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278222

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid (CID 130278488) is 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid is CCCCCOc1ccc(Nc2nc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1.
What is the InChIKey of 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid?
The InChIKey is FSTUZRGCAFRWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-3-4-5-16-34-21-12-10-20(11-13-21)26-23-27-24(32)28(15-14-22(30)31)25(33)29(23)17-19-8-6-18(2)7-9-19/h6-13H,3-5,14-17H2,1-2H3,(H,30,31)(H,26,27,32).
What are the key properties of 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid?
3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid has a molecular weight of 466.54 g/mol, XLogP of 3.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid is sourced from PubChem (CID 130278488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).