3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline

C33H43Br2N7O13P2S2 — CID 158346103

IUPAC3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(N)cc1)OCC.Nc1ncc(Br)nc1C(=O)O
InChIInChI=1S/C17H21BrN3O6PS.C11H18NO5PS.C5H4BrN3O2/c1-3-26-28(23,27-4-2)11-29(24,25)13-7-5-12(6-8-13)9-14(22)16-17(19)20-10-15(18)21-16;1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11;6-2-1-8-4(7)3(9-2)5(10)11/h5-8,10H,3-4,9,11H2,1-2H3,(H2,19,20);5-8H,3-4,9,12H2,1-2H3;1H,(H2,7,8)(H,10,11)
InChIKeyGRTDQRGOSMSIMV-UHFFFAOYSA-N
MW1031.63 g/mol
LogP6.03
Rot. Bonds18

About 3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline

3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline (PubChem CID 158346103) has the molecular formula C33H43Br2N7O13P2S2 and a molecular weight of 1031.63 g/mol. Its IUPAC name is 3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline
PubChem CID158346103
Molecular FormulaC33H43Br2N7O13P2S2
Molecular Weight1031.63 g/mol
Exact Mass1029.02
IUPAC Name3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(N)cc1)OCC.Nc1ncc(Br)nc1C(=O)O
InChIInChI=1S/C17H21BrN3O6PS.C11H18NO5PS.C5H4BrN3O2/c1-3-26-28(23,27-4-2)11-29(24,25)13-7-5-12(6-8-13)9-14(22)16-17(19)20-10-15(18)21-16;1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11;6-2-1-8-4(7)3(9-2)5(10)11/h5-8,10H,3-4,9,11H2,1-2H3,(H2,19,20);5-8H,3-4,9,12H2,1-2H3;1H,(H2,7,8)(H,10,11)
InChIKeyGRTDQRGOSMSIMV-UHFFFAOYSA-N
XLogP6.03
TPSA323.33 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.63
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline?
The IUPAC name of 3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline (CID 158346103) is 3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline.
What is the SMILES notation for 3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline?
The canonical SMILES for 3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline is CCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(N)cc1)OCC.Nc1ncc(Br)nc1C(=O)O.
What is the InChIKey of 3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline?
The InChIKey is GRTDQRGOSMSIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN3O6PS.C11H18NO5PS.C5H4BrN3O2/c1-3-26-28(23,27-4-2)11-29(24,25)13-7-5-12(6-8-13)9-14(22)16-17(19)20-10-15(18)21-16;1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11;6-2-1-8-4(7)3(9-2)5(10)11/h5-8,10H,3-4,9,11H2,1-2H3,(H2,19,20);5-8H,3-4,9,12H2,1-2H3;1H,(H2,7,8)(H,10,11).
What are the key properties of 3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline?
3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline has a molecular weight of 1031.63 g/mol, XLogP of 6.03, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline is sourced from PubChem (CID 158346103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).