5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione

C23H27N9O3 — CID 56967180

About 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione

5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione (PubChem CID 56967180) has the molecular formula C23H27N9O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione
• PubChem CID: 56967180
• Molecular Formula: C23H27N9O3
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.22
• IUPAC Name: 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione
• SMILES: COc1ccc(CNc2nc(NCc3ccc(CN)cc3)nc(NC3NC(=O)N(C)C3=O)n2)cc1
• InChI: InChI=1S/C23H27N9O3/c1-32-19(33)18(28-23(32)34)27-22-30-20(25-12-15-5-3-14(11-24)4-6-15)29-21(31-22)26-13-16-7-9-17(35-2)10-8-16/h3-10,18H,11-13,24H2,1-2H3,(H,28,34)(H3,25,26,27,29,30,31)
• InChIKey: NPFUFAQCJMORPP-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 159.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione (CID 56967180) is 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione is COc1ccc(CNc2nc(NCc3ccc(CN)cc3)nc(NC3NC(=O)N(C)C3=O)n2)cc1.

What is the InChIKey of 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione?

The InChIKey is NPFUFAQCJMORPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O3/c1-32-19(33)18(28-23(32)34)27-22-30-20(25-12-15-5-3-14(11-24)4-6-15)29-21(31-22)26-13-16-7-9-17(35-2)10-8-16/h3-10,18H,11-13,24H2,1-2H3,(H,28,34)(H3,25,26,27,29,30,31).

What are the key properties of 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione?

5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione has a molecular weight of 477.53 g/mol, XLogP of 1.48, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 56967180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).