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

C69H83N10O25P5S5 — CID 162124351

IUPAC3-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
SMILESCOP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.COP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.COP(C)(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.COP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.CP(=O)(O)CSc1ccc([N+](=O)[O-])cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C22H24N3O5PS.C12H11N3O2.C9H12NO6PS.C9H14NO4PS.C9H12NO4PS.C8H10NO4PS/c1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)32(28,29)14-31(3,27)30-2;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-16-17(2,13)7-18(14,15)9-5-3-8(4-6-9)10(11)12;1-14-15(2,11)7-16(12,13)9-5-3-8(10)4-6-9;1-14-15(2,13)7-16-9-5-3-8(4-6-9)10(11)12;1-14(12,13)6-15-8-4-2-7(3-5-8)9(10)11/h4-11,13H,12,14H2,1-3H3,(H2,23,24);2-6H,1H3,(H2,13,14)(H,16,17);3-6H,7H2,1-2H3;3-6H,7,10H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,12,13)
InChIKeyZHVFDCPISNHBRM-UHFFFAOYSA-N
MW1767.67 g/mol
LogP14.66
Rot. Bonds28

About 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

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 (PubChem CID 162124351) has the molecular formula C69H83N10O25P5S5 and a molecular weight of 1767.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID162124351
Molecular FormulaC69H83N10O25P5S5
Molecular Weight1767.67 g/mol
Exact Mass1766.28
IUPAC Name3-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
SMILESCOP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.COP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.COP(C)(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.COP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.CP(=O)(O)CSc1ccc([N+](=O)[O-])cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C22H24N3O5PS.C12H11N3O2.C9H12NO6PS.C9H14NO4PS.C9H12NO4PS.C8H10NO4PS/c1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)32(28,29)14-31(3,27)30-2;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-16-17(2,13)7-18(14,15)9-5-3-8(4-6-9)10(11)12;1-14-15(2,11)7-16(12,13)9-5-3-8(10)4-6-9;1-14-15(2,13)7-16-9-5-3-8(4-6-9)10(11)12;1-14(12,13)6-15-8-4-2-7(3-5-8)9(10)11/h4-11,13H,12,14H2,1-3H3,(H2,23,24);2-6H,1H3,(H2,13,14)(H,16,17);3-6H,7H2,1-2H3;3-6H,7,10H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,12,13)
InChIKeyZHVFDCPISNHBRM-UHFFFAOYSA-N
XLogP14.66
TPSA558.33 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.67
LogP ≤ 514.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride
CID 159546756
1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
CID 159973391
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
1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 159017169
3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 159494311
N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157129574
ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
CID 156817291
[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681364
3-[5-amino-6-[2-(4-methylphenyl)acetyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68650974
3-amino-N-[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;ethane
CID 156817126
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
CID 156816726

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.COP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.COP(C)(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.COP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.CP(=O)(O)CSc1ccc([N+](=O)[O-])cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.
What is the InChIKey of 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?
The InChIKey is ZHVFDCPISNHBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N3O5PS.C12H11N3O2.C9H12NO6PS.C9H14NO4PS.C9H12NO4PS.C8H10NO4PS/c1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)32(28,29)14-31(3,27)30-2;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-16-17(2,13)7-18(14,15)9-5-3-8(4-6-9)10(11)12;1-14-15(2,11)7-16(12,13)9-5-3-8(10)4-6-9;1-14-15(2,13)7-16-9-5-3-8(4-6-9)10(11)12;1-14(12,13)6-15-8-4-2-7(3-5-8)9(10)11/h4-11,13H,12,14H2,1-3H3,(H2,23,24);2-6H,1H3,(H2,13,14)(H,16,17);3-6H,7H2,1-2H3;3-6H,7,10H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,12,13).
What are the key properties of 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?
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 has a molecular weight of 1767.67 g/mol, XLogP of 14.66, 28 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162124351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).