6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid

C28H29N5O5 — CID 163705256

IUPAC6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(Oc4ccccn4)cc3)nc(=O)n(CCCCCC(=O)O)c2=O)cc1
InChIInChI=1S/C28H29N5O5/c1-20-9-11-21(12-10-20)19-33-26(31-27(36)32(28(33)37)18-6-2-3-8-25(34)35)30-22-13-15-23(16-14-22)38-24-7-4-5-17-29-24/h4-5,7,9-17H,2-3,6,8,18-19H2,1H3,(H,34,35)(H,30,31,36)
InChIKeyKENAQIAHVYHQJO-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.34
Rot. Bonds12

About 6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid

6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid (PubChem CID 163705256) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid
PubChem CID163705256
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(Oc4ccccn4)cc3)nc(=O)n(CCCCCC(=O)O)c2=O)cc1
InChIInChI=1S/C28H29N5O5/c1-20-9-11-21(12-10-20)19-33-26(31-27(36)32(28(33)37)18-6-2-3-8-25(34)35)30-22-13-15-23(16-14-22)38-24-7-4-5-17-29-24/h4-5,7,9-17H,2-3,6,8,18-19H2,1H3,(H,34,35)(H,30,31,36)
InChIKeyKENAQIAHVYHQJO-UHFFFAOYSA-N
XLogP4.34
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 144757222
3-methyl-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 130320492
1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid
CID 144757380
3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278488
(3S)-4-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-3-methylsulfanylbutanoic acid
CID 175937063
methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945709
3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278228
cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230025
cis-(1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230023
2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid
CID 174228497
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
1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 121285513

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid?
The IUPAC name of 6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid (CID 163705256) is 6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid is Cc1ccc(Cn2c(Nc3ccc(Oc4ccccn4)cc3)nc(=O)n(CCCCCC(=O)O)c2=O)cc1.
What is the InChIKey of 6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid?
The InChIKey is KENAQIAHVYHQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-20-9-11-21(12-10-20)19-33-26(31-27(36)32(28(33)37)18-6-2-3-8-25(34)35)30-22-13-15-23(16-14-22)38-24-7-4-5-17-29-24/h4-5,7,9-17H,2-3,6,8,18-19H2,1H3,(H,34,35)(H,30,31,36).
What are the key properties of 6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid?
6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid has a molecular weight of 515.57 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid is sourced from PubChem (CID 163705256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).