1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone

C23H26N3O6PS — CID 159017169

IUPAC1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3C)cnc2N)cc1)OC
InChIInChI=1S/C23H26N3O6PS/c1-15-5-10-19(16(2)11-15)20-13-25-23(24)22(26-20)21(27)12-17-6-8-18(9-7-17)34(29,30)14-33(28,31-3)32-4/h5-11,13H,12,14H2,1-4H3,(H2,24,25)
InChIKeyJTFSZAVJHJXQRN-UHFFFAOYSA-N
MW503.52 g/mol
LogP3.99
Rot. Bonds9

About 1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone

1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone (PubChem CID 159017169) has the molecular formula C23H26N3O6PS and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
PubChem CID159017169
Molecular FormulaC23H26N3O6PS
Molecular Weight503.52 g/mol
Exact Mass503.13
IUPAC Name1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3C)cnc2N)cc1)OC
InChIInChI=1S/C23H26N3O6PS/c1-15-5-10-19(16(2)11-15)20-13-25-23(24)22(26-20)21(27)12-17-6-8-18(9-7-17)34(29,30)14-33(28,31-3)32-4/h5-11,13H,12,14H2,1-4H3,(H2,24,25)
InChIKeyJTFSZAVJHJXQRN-UHFFFAOYSA-N
XLogP3.99
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone (CID 159017169) is 1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3C)cnc2N)cc1)OC.
What is the InChIKey of 1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The InChIKey is JTFSZAVJHJXQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O6PS/c1-15-5-10-19(16(2)11-15)20-13-25-23(24)22(26-20)21(27)12-17-6-8-18(9-7-17)34(29,30)14-33(28,31-3)32-4/h5-11,13H,12,14H2,1-4H3,(H2,24,25).
What are the key properties of 1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone has a molecular weight of 503.52 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 159017169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).