1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione

C28H35N7O3 — CID 153164731

About 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione

1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione (PubChem CID 153164731) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione
• PubChem CID: 153164731
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione
• SMILES: CCN(CC)Cc1ccc(CCc2nc(CN3CC(=O)NC3=O)nc(NCc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C28H35N7O3/c1-4-34(5-2)17-22-8-6-20(7-9-22)12-15-24-30-25(18-35-19-26(36)33-28(35)37)32-27(31-24)29-16-21-10-13-23(38-3)14-11-21/h6-11,13-14H,4-5,12,15-19H2,1-3H3,(H,33,36,37)(H,29,30,31,32)
• InChIKey: WDAKQADIXLIXEI-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione?

The IUPAC name of 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione (CID 153164731) is 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione is CCN(CC)Cc1ccc(CCc2nc(CN3CC(=O)NC3=O)nc(NCc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione?

The InChIKey is WDAKQADIXLIXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-4-34(5-2)17-22-8-6-20(7-9-22)12-15-24-30-25(18-35-19-26(36)33-28(35)37)32-27(31-24)29-16-21-10-13-23(38-3)14-11-21/h6-11,13-14H,4-5,12,15-19H2,1-3H3,(H,33,36,37)(H,29,30,31,32).

What are the key properties of 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione?

1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 517.63 g/mol, XLogP of 3.17, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 153164731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).