1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione

C27H25FN6O3 — CID 178002411

About 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione

1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione (PubChem CID 178002411) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione
• PubChem CID: 178002411
• Molecular Formula: C27H25FN6O3
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.20
• IUPAC Name: 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione
• SMILES: [H]/N=c1\n(-c2cccc(C)c2)c(=O)[nH]c(=O)n1-c1ccc(Oc2ccccc2)c(CN2C=NC(F)C2C)c1
• InChI: InChI=1S/C27H25FN6O3/c1-17-7-6-8-20(13-17)33-25(29)34(27(36)31-26(33)35)21-11-12-23(37-22-9-4-3-5-10-22)19(14-21)15-32-16-30-24(28)18(32)2/h3-14,16,18,24,29H,15H2,1-2H3,(H,31,35,36)/b29-25+
• InChIKey: PLBIEWJYPYBBGZ-XLVZBRSZSA-N
• XLogP: 3.42
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione?

The IUPAC name of 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione (CID 178002411) is 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione.

What is the SMILES notation for 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione?

The canonical SMILES for 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione is [H]/N=c1\n(-c2cccc(C)c2)c(=O)[nH]c(=O)n1-c1ccc(Oc2ccccc2)c(CN2C=NC(F)C2C)c1.

What is the InChIKey of 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione?

The InChIKey is PLBIEWJYPYBBGZ-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-17-7-6-8-20(13-17)33-25(29)34(27(36)31-26(33)35)21-11-12-23(37-22-9-4-3-5-10-22)19(14-21)15-32-16-30-24(28)18(32)2/h3-14,16,18,24,29H,15H2,1-2H3,(H,31,35,36)/b29-25+.

What are the key properties of 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione?

1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 500.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-fluoro-5-methyl-4,5-dihydroimidazol-1-yl)methyl]-4-phenoxyphenyl]-6-imino-5-(3-methylphenyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 178002411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).