4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine

C27H31N8OP — CID 123529320

About 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine

4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine (PubChem CID 123529320) has the molecular formula C27H31N8OP and a molecular weight of 514.57 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine
• PubChem CID: 123529320
• Molecular Formula: C27H31N8OP
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.24
• IUPAC Name: 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine
• SMILES: CC1CN(c2ncnc(Nc3ccc(P(C)(C)=O)cc3)n2)CCN1c1ncc(Cc2ccccc2)cn1
• InChI: InChI=1S/C27H31N8OP/c1-20-18-34(13-14-35(20)26-28-16-22(17-29-26)15-21-7-5-4-6-8-21)27-31-19-30-25(33-27)32-23-9-11-24(12-10-23)37(2,3)36/h4-12,16-17,19-20H,13-15,18H2,1-3H3,(H,30,31,32,33)
• InChIKey: JLPSQWVQZHWSAQ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 100.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine (CID 123529320) is 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine is CC1CN(c2ncnc(Nc3ccc(P(C)(C)=O)cc3)n2)CCN1c1ncc(Cc2ccccc2)cn1.

What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine?

The InChIKey is JLPSQWVQZHWSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N8OP/c1-20-18-34(13-14-35(20)26-28-16-22(17-29-26)15-21-7-5-4-6-8-21)27-31-19-30-25(33-27)32-23-9-11-24(12-10-23)37(2,3)36/h4-12,16-17,19-20H,13-15,18H2,1-3H3,(H,30,31,32,33).

What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine?

4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 514.57 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-N-(4-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 123529320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).