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

C21H21ClN3O6PS — CID 157187431

IUPAC1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(Cl)cc3)cnc2N)cc1)OC
InChIInChI=1S/C21H21ClN3O6PS/c1-30-32(27,31-2)13-33(28,29)17-9-3-14(4-10-17)11-19(26)20-21(23)24-12-18(25-20)15-5-7-16(22)8-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24)
InChIKeyNCBMFCJGNFYGLQ-UHFFFAOYSA-N
MW509.91 g/mol
LogP4.02
Rot. Bonds9

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

1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone (PubChem CID 157187431) has the molecular formula C21H21ClN3O6PS and a molecular weight of 509.91 g/mol. Its IUPAC name is 1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
PubChem CID157187431
Molecular FormulaC21H21ClN3O6PS
Molecular Weight509.91 g/mol
Exact Mass509.06
IUPAC Name1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(Cl)cc3)cnc2N)cc1)OC
InChIInChI=1S/C21H21ClN3O6PS/c1-30-32(27,31-2)13-33(28,29)17-9-3-14(4-10-17)11-19(26)20-21(23)24-12-18(25-20)15-5-7-16(22)8-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24)
InChIKeyNCBMFCJGNFYGLQ-UHFFFAOYSA-N
XLogP4.02
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.91
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 159017169
1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157296566
4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid
CID 158032814
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline
CID 159269363
N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylpropanamide
CID 159413369
1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(1-dimethoxyphosphorylethylsulfonyl)phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[1-[methoxy(methyl)phosphoryl]ethylsulfonyl]phenyl]ethanone
CID 158636840
N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157129574
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[methoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[methoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
CID 162124351
[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681364
4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(oxetan-3-yl)benzenesulfonamide
CID 159732087
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide
CID 156816986
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-chlorophenyl)pyrazine-2-carboxamide
CID 156816991

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone (CID 157187431) is 1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(Cl)cc3)cnc2N)cc1)OC.
What is the InChIKey of 1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The InChIKey is NCBMFCJGNFYGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN3O6PS/c1-30-32(27,31-2)13-33(28,29)17-9-3-14(4-10-17)11-19(26)20-21(23)24-12-18(25-20)15-5-7-16(22)8-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24).
What are the key properties of 1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone has a molecular weight of 509.91 g/mol, XLogP of 4.02, 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-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 157187431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).