(2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid

C24H26ClN5O6 — CID 130278272

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

(2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid (PubChem CID 130278272) has the molecular formula C24H26ClN5O6 and a molecular weight of 515.95 g/mol. Its IUPAC name is (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid.

Molecular Properties

• Compound Name: (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid
• PubChem CID: 130278272
• Molecular Formula: C24H26ClN5O6
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.16
• IUPAC Name: (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid
• SMILES: CO/N=C(\Cn1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
• InChI: InChI=1S/C24H26ClN5O6/c1-14(2)36-20-10-9-18(11-15(20)3)26-22-27-23(33)30(13-19(21(31)32)28-35-4)24(34)29(22)12-16-5-7-17(25)8-6-16/h5-11,14H,12-13H2,1-4H3,(H,31,32)(H,26,27,33)/b28-19+
• InChIKey: WHJAZEPHUXUGSM-TURZUDJPSA-N
• XLogP: 3.03
• TPSA: 137.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid?

The IUPAC name of (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid (CID 130278272) is (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid.

What is the SMILES notation for (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid?

The canonical SMILES for (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid is CO/N=C(\Cn1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.

What is the InChIKey of (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid?

The InChIKey is WHJAZEPHUXUGSM-TURZUDJPSA-N. The full InChI is InChI=1S/C24H26ClN5O6/c1-14(2)36-20-10-9-18(11-15(20)3)26-22-27-23(33)30(13-19(21(31)32)28-35-4)24(34)29(22)12-16-5-7-17(25)8-6-16/h5-11,14H,12-13H2,1-4H3,(H,31,32)(H,26,27,33)/b28-19+.

What are the key properties of (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid?

(2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid has a molecular weight of 515.95 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid is sourced from PubChem (CID 130278272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).