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

C25H26N8O2S — CID 118031356

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cc1
InChIInChI=1S/C25H26N8O2S/c1-36(34,35)22-9-7-21(8-10-22)30-23-28-18-29-25(31-23)33-13-11-32(12-14-33)24-26-16-20(17-27-24)15-19-5-3-2-4-6-19/h2-10,16-18H,11-15H2,1H3,(H,28,29,30,31)
InChIKeyJKSMXTNFHRAKML-UHFFFAOYSA-N
MW502.60 g/mol
LogP2.73
Rot. Bonds7

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

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine (PubChem CID 118031356) has the molecular formula C25H26N8O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine
PubChem CID118031356
Molecular FormulaC25H26N8O2S
Molecular Weight502.60 g/mol
Exact Mass502.19
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cc1
InChIInChI=1S/C25H26N8O2S/c1-36(34,35)22-9-7-21(8-10-22)30-23-28-18-29-25(31-23)33-13-11-32(12-14-33)24-26-16-20(17-27-24)15-19-5-3-2-4-6-19/h2-10,16-18H,11-15H2,1H3,(H,28,29,30,31)
InChIKeyJKSMXTNFHRAKML-UHFFFAOYSA-N
XLogP2.73
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine (CID 118031356) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine is CS(=O)(=O)c1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cc1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine?
The InChIKey is JKSMXTNFHRAKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2S/c1-36(34,35)22-9-7-21(8-10-22)30-23-28-18-29-25(31-23)33-13-11-32(12-14-33)24-26-16-20(17-27-24)15-19-5-3-2-4-6-19/h2-10,16-18H,11-15H2,1H3,(H,28,29,30,31).
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 502.60 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).