2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol

C25H26Cl2N8O — CID 59837652

About 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 59837652) has the molecular formula C25H26Cl2N8O and a molecular weight of 525.44 g/mol. Its IUPAC name is 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
• PubChem CID: 59837652
• Molecular Formula: C25H26Cl2N8O
• Molecular Weight: 525.44 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
• SMILES: Cc1nc(Nc2nnc3cc(-c4c(Cl)cccc4Cl)cc(C)c3n2)cc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C25H26Cl2N8O/c1-15-12-17(23-18(26)4-3-5-19(23)27)13-20-24(15)31-25(33-32-20)30-21-14-22(29-16(2)28-21)35-8-6-34(7-9-35)10-11-36/h3-5,12-14,36H,6-11H2,1-2H3,(H,28,29,30,31,33)
• InChIKey: XWKXGSRMVTYQMP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol (CID 59837652) is 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2nnc3cc(-c4c(Cl)cccc4Cl)cc(C)c3n2)cc(N2CCN(CCO)CC2)n1.

What is the InChIKey of 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?

The InChIKey is XWKXGSRMVTYQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N8O/c1-15-12-17(23-18(26)4-3-5-19(23)27)13-20-24(15)31-25(33-32-20)30-21-14-22(29-16(2)28-21)35-8-6-34(7-9-35)10-11-36/h3-5,12-14,36H,6-11H2,1-2H3,(H,28,29,30,31,33).

What are the key properties of 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?

2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 525.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59837652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).