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

C24H28N4O5 — CID 118945353

IUPAC3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3C)nc(=O)n(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C24H28N4O5/c1-15(2)33-19-9-10-20(17(4)13-19)25-22-26-23(31)27(12-11-21(29)30)24(32)28(22)14-18-7-5-16(3)6-8-18/h5-10,13,15H,11-12,14H2,1-4H3,(H,29,30)(H,25,26,31)
InChIKeyJREBZPSJQCPSRQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.08
Rot. Bonds9

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

3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (PubChem CID 118945353) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
PubChem CID118945353
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3C)nc(=O)n(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C24H28N4O5/c1-15(2)33-19-9-10-20(17(4)13-19)25-22-26-23(31)27(12-11-21(29)30)24(32)28(22)14-18-7-5-16(3)6-8-18/h5-10,13,15H,11-12,14H2,1-4H3,(H,29,30)(H,25,26,31)
InChIKeyJREBZPSJQCPSRQ-UHFFFAOYSA-N
XLogP3.08
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (CID 118945353) is 3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is Cc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3C)nc(=O)n(CCC(=O)O)c2=O)cc1.
What is the InChIKey of 3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The InChIKey is JREBZPSJQCPSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-15(2)33-19-9-10-20(17(4)13-19)25-22-26-23(31)27(12-11-21(29)30)24(32)28(22)14-18-7-5-16(3)6-8-18/h5-10,13,15H,11-12,14H2,1-4H3,(H,29,30)(H,25,26,31).
What are the key properties of 3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
3-[3-[(4-methylphenyl)methyl]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 3.08, 9 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]-4-(2-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is sourced from PubChem (CID 118945353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).