4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one

C26H34N10O3 — CID 123791506

About 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one

4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one (PubChem CID 123791506) has the molecular formula C26H34N10O3 and a molecular weight of 534.63 g/mol. Its IUPAC name is 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one
• PubChem CID: 123791506
• Molecular Formula: C26H34N10O3
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.28
• IUPAC Name: 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one
• SMILES: COc1ccc(CNc2nc(NCc3ccc(N4CCN(C)CC4)cc3)nc(NN3CC(O)NC3=O)n2)cc1
• InChI: InChI=1S/C26H34N10O3/c1-34-11-13-35(14-12-34)20-7-3-18(4-8-20)15-27-23-30-24(28-16-19-5-9-21(39-2)10-6-19)32-25(31-23)33-36-17-22(37)29-26(36)38/h3-10,22,37H,11-17H2,1-2H3,(H,29,38)(H3,27,28,30,31,32,33)
• InChIKey: XPQSGDKUSGKEMN-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 143.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one?

The IUPAC name of 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one (CID 123791506) is 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one.

What is the SMILES notation for 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one?

The canonical SMILES for 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one is COc1ccc(CNc2nc(NCc3ccc(N4CCN(C)CC4)cc3)nc(NN3CC(O)NC3=O)n2)cc1.

What is the InChIKey of 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one?

The InChIKey is XPQSGDKUSGKEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N10O3/c1-34-11-13-35(14-12-34)20-7-3-18(4-8-20)15-27-23-30-24(28-16-19-5-9-21(39-2)10-6-19)32-25(31-23)33-36-17-22(37)29-26(36)38/h3-10,22,37H,11-17H2,1-2H3,(H,29,38)(H3,27,28,30,31,32,33).

What are the key properties of 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one?

4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one has a molecular weight of 534.63 g/mol, XLogP of 1.53, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one is sourced from PubChem (CID 123791506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).