1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

C38H51F2N9O5 — CID 157062402

About 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 157062402) has the molecular formula C38H51F2N9O5 and a molecular weight of 749.89 g/mol. Its IUPAC name is 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
• PubChem CID: 157062402
• Molecular Formula: C38H51F2N9O5
• Molecular Weight: 749.89 g/mol
• Exact Mass: 749.40
• IUPAC Name: 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
• SMILES: COc1ccccc1N1CCN(CCCCN2C(=O)CN(CC[18F])C2=O)CC1.Cn1c(=O)cnn(CCCCN2CC=C(c3cccc([18F])n3)CC2)c1=O
• InChI: InChI=1S/C20H29FN4O3.C18H22FN5O2/c1-28-18-7-3-2-6-17(18)23-14-12-22(13-15-23)9-4-5-10-25-19(26)16-24(11-8-21)20(25)27;1-22-17(25)13-20-24(18(22)26)10-3-2-9-23-11-7-14(8-12-23)15-5-4-6-16(19)21-15/h2-3,6-7H,4-5,8-16H2,1H3;4-7,13H,2-3,8-12H2,1H3/i21-1;19-1
• InChIKey: ABMBQSBZFUBSCE-FRKAMQOSSA-N
• XLogP: 2.88
• TPSA: 129.35 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.89
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?

The IUPAC name of 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 157062402) is 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?

The canonical SMILES for 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is COc1ccccc1N1CCN(CCCCN2C(=O)CN(CC[18F])C2=O)CC1.Cn1c(=O)cnn(CCCCN2CC=C(c3cccc([18F])n3)CC2)c1=O.

What is the InChIKey of 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?

The InChIKey is ABMBQSBZFUBSCE-FRKAMQOSSA-N. The full InChI is InChI=1S/C20H29FN4O3.C18H22FN5O2/c1-28-18-7-3-2-6-17(18)23-14-12-22(13-15-23)9-4-5-10-25-19(26)16-24(11-8-21)20(25)27;1-22-17(25)13-20-24(18(22)26)10-3-2-9-23-11-7-14(8-12-23)15-5-4-6-16(19)21-15/h2-3,6-7H,4-5,8-16H2,1H3;4-7,13H,2-3,8-12H2,1H3/i21-1;19-1.

What are the key properties of 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?

1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 749.89 g/mol, XLogP of 2.88, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 157062402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).