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

C29H34N6O3 — CID 157447017

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

1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione (PubChem CID 157447017) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
• PubChem CID: 157447017
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
• SMILES: COc1ccc(CNc2nc(CCc3ccc(CN4CCCC4)cc3)nc(CN3CC(=O)CC3=O)n2)cc1
• InChI: InChI=1S/C29H34N6O3/c1-38-25-11-8-22(9-12-25)17-30-29-32-26(31-27(33-29)20-35-19-24(36)16-28(35)37)13-10-21-4-6-23(7-5-21)18-34-14-2-3-15-34/h4-9,11-12H,2-3,10,13-20H2,1H3,(H,30,31,32,33)
• InChIKey: JKBOVNGRECTCLH-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione (CID 157447017) is 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione.

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

The canonical SMILES for 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione is COc1ccc(CNc2nc(CCc3ccc(CN4CCCC4)cc3)nc(CN3CC(=O)CC3=O)n2)cc1.

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

The InChIKey is JKBOVNGRECTCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-38-25-11-8-22(9-12-25)17-30-29-32-26(31-27(33-29)20-35-19-24(36)16-28(35)37)13-10-21-4-6-23(7-5-21)18-34-14-2-3-15-34/h4-9,11-12H,2-3,10,13-20H2,1H3,(H,30,31,32,33).

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

1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione has a molecular weight of 514.63 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 157447017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).