2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C27H21Cl2N3O5 — CID 126260679

About 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126260679) has the molecular formula C27H21Cl2N3O5 and a molecular weight of 538.39 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126260679
• Molecular Formula: C27H21Cl2N3O5
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.09
• IUPAC Name: 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)Nc4ccccc4)c(Cl)c3)C2=O)cc1C
• InChI: InChI=1S/C27H21Cl2N3O5/c1-15-8-9-19(10-16(15)2)32-26(35)20(25(34)31-27(32)36)11-17-12-21(28)24(22(29)13-17)37-14-23(33)30-18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b20-11-
• InChIKey: IRQPDGJSFRVYAU-JAIQZWGSSA-N
• XLogP: 5.29
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126260679) is 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)Nc4ccccc4)c(Cl)c3)C2=O)cc1C.

What is the InChIKey of 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is IRQPDGJSFRVYAU-JAIQZWGSSA-N. The full InChI is InChI=1S/C27H21Cl2N3O5/c1-15-8-9-19(10-16(15)2)32-26(35)20(25(34)31-27(32)36)11-17-12-21(28)24(22(29)13-17)37-14-23(33)30-18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b20-11-.

What are the key properties of 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 538.39 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126260679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).