4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen

C30H41N9O — CID 144832568

About 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen

4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen (PubChem CID 144832568) has the molecular formula C30H41N9O and a molecular weight of 543.72 g/mol. Its IUPAC name is 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen
• PubChem CID: 144832568
• Molecular Formula: C30H41N9O
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.34
• IUPAC Name: 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen
• SMILES: CN1CCCCC1.Oc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cc1.[H][H].[H][H]
• InChI: InChI=1S/C24H24N8O.C6H13N.2H2/c33-21-8-6-20(7-9-21)29-22-27-17-28-24(30-22)32-12-10-31(11-13-32)23-25-15-19(16-26-23)14-18-4-2-1-3-5-18;1-7-5-3-2-4-6-7;;/h1-9,15-17,33H,10-14H2,(H,27,28,29,30);2-6H2,1H3;2*1H
• InChIKey: OZOIUWCJAFWJLU-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen?

The IUPAC name of 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen (CID 144832568) is 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen.

What is the SMILES notation for 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen?

The canonical SMILES for 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen is CN1CCCCC1.Oc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cc1.[H][H].[H][H].

What is the InChIKey of 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen?

The InChIKey is OZOIUWCJAFWJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O.C6H13N.2H2/c33-21-8-6-20(7-9-21)29-22-27-17-28-24(30-22)32-12-10-31(11-13-32)23-25-15-19(16-26-23)14-18-4-2-1-3-5-18;1-7-5-3-2-4-6-7;;/h1-9,15-17,33H,10-14H2,(H,27,28,29,30);2-6H2,1H3;2*1H.

What are the key properties of 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen?

4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen has a molecular weight of 543.72 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen is sourced from PubChem (CID 144832568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).