2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide

C17H21BrClF3N6OS — CID 50923311

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide
SMILESC[N+](C)(CCNC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1SC(F)(F)F.[Br-]
InChIInChI=1S/C17H20ClF3N6OS.BrH/c1-27(2,9-10-5-3-4-6-11(10)29-17(19,20)21)8-7-24-16(28)12-14(22)26-15(23)13(18)25-12;/h3-6H,7-9H2,1-2H3,(H4-,22,23,24,26,28);1H
InChIKeyRBMVJBWLEGNDRB-UHFFFAOYSA-N
MW529.81 g/mol
LogP-0.08
Rot. Bonds7

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide (PubChem CID 50923311) has the molecular formula C17H21BrClF3N6OS and a molecular weight of 529.81 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide
PubChem CID50923311
Molecular FormulaC17H21BrClF3N6OS
Molecular Weight529.81 g/mol
Exact Mass528.03
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide
SMILESC[N+](C)(CCNC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1SC(F)(F)F.[Br-]
InChIInChI=1S/C17H20ClF3N6OS.BrH/c1-27(2,9-10-5-3-4-6-11(10)29-17(19,20)21)8-7-24-16(28)12-14(22)26-15(23)13(18)25-12;/h3-6H,7-9H2,1-2H3,(H4-,22,23,24,26,28);1H
InChIKeyRBMVJBWLEGNDRB-UHFFFAOYSA-N
XLogP-0.08
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.81
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide (CID 50923311) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide is C[N+](C)(CCNC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1SC(F)(F)F.[Br-].
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide?
The InChIKey is RBMVJBWLEGNDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N6OS.BrH/c1-27(2,9-10-5-3-4-6-11(10)29-17(19,20)21)8-7-24-16(28)12-14(22)26-15(23)13(18)25-12;/h3-6H,7-9H2,1-2H3,(H4-,22,23,24,26,28);1H.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide has a molecular weight of 529.81 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium bromide is sourced from PubChem (CID 50923311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).