[(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol

C25H42Cl3N17O4 — CID 158277316

IUPAC[(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol
SMILESCC/N=C(\N)c1nc(Cl)c(NCO)nc1N.CCN.CCO.[C-]#[N+]c1nc(Cl)c(NCO)nc1N.[H]/N=C(\C)c1nc(Cl)c(NCO)nc1N
InChIInChI=1S/C8H13ClN6O.C7H10ClN5O.C6H6ClN5O.C2H7N.C2H6O/c1-2-12-6(10)4-7(11)15-8(13-3-16)5(9)14-4;1-3(9)4-6(10)13-7(11-2-14)5(8)12-4;1-9-6-4(8)12-5(10-2-13)3(7)11-6;2*1-2-3/h16H,2-3H2,1H3,(H2,10,12)(H3,11,13,15);9,14H,2H2,1H3,(H3,10,11,13);13H,2H2,(H3,8,10,12);2-3H2,1H3;3H,2H2,1H3/b;9-3+;;;
InChIKeyGJTOIAVWXWALTD-NMENPYDMSA-N
MW751.08 g/mol
LogP0.85
Rot. Bonds9

About [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol

[(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol (PubChem CID 158277316) has the molecular formula C25H42Cl3N17O4 and a molecular weight of 751.08 g/mol. Its IUPAC name is [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol.

Molecular Properties

Compound Name[(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol
PubChem CID158277316
Molecular FormulaC25H42Cl3N17O4
Molecular Weight751.08 g/mol
Exact Mass749.27
IUPAC Name[(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol
SMILESCC/N=C(\N)c1nc(Cl)c(NCO)nc1N.CCN.CCO.[C-]#[N+]c1nc(Cl)c(NCO)nc1N.[H]/N=C(\C)c1nc(Cl)c(NCO)nc1N
InChIInChI=1S/C8H13ClN6O.C7H10ClN5O.C6H6ClN5O.C2H7N.C2H6O/c1-2-12-6(10)4-7(11)15-8(13-3-16)5(9)14-4;1-3(9)4-6(10)13-7(11-2-14)5(8)12-4;1-9-6-4(8)12-5(10-2-13)3(7)11-6;2*1-2-3/h16H,2-3H2,1H3,(H2,10,12)(H3,11,13,15);9,14H,2H2,1H3,(H3,10,11,13);13H,2H2,(H3,8,10,12);2-3H2,1H3;3H,2H2,1H3/b;9-3+;;;
InChIKeyGJTOIAVWXWALTD-NMENPYDMSA-N
XLogP0.85
TPSA365.02 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.08
LogP ≤ 50.85
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol with MolForge

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Related Compounds

3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide
CID 158277317
3-amino-6-chloro-5-(ethylamino)pyrazine-2-carboxamide
CID 130008687
ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate
CID 173443331
(5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate
CID 164860689
3,5-diamino-6-chloropyrazine-2-carboximidamide
CID 143760952
3-amino-N-[amino-(propanoylamino)methylidene]-6-chloro-5-(methylamino)pyrazine-2-carboxamide
CID 88911387
CID 58385786
CID 58385786
tert-butyl N-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)carbamate
CID 20623978
3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride
CID 57396266
CID 58385780
CID 58385780
3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide
CID 57394421
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propylamino)pyrazine-2-carboxamide
CID 173443251

Frequently Asked Questions

What is the IUPAC name of [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol?
The IUPAC name of [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol (CID 158277316) is [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol.
What is the SMILES notation for [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol?
The canonical SMILES for [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol is CC/N=C(\N)c1nc(Cl)c(NCO)nc1N.CCN.CCO.[C-]#[N+]c1nc(Cl)c(NCO)nc1N.[H]/N=C(\C)c1nc(Cl)c(NCO)nc1N.
What is the InChIKey of [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol?
The InChIKey is GJTOIAVWXWALTD-NMENPYDMSA-N. The full InChI is InChI=1S/C8H13ClN6O.C7H10ClN5O.C6H6ClN5O.C2H7N.C2H6O/c1-2-12-6(10)4-7(11)15-8(13-3-16)5(9)14-4;1-3(9)4-6(10)13-7(11-2-14)5(8)12-4;1-9-6-4(8)12-5(10-2-13)3(7)11-6;2*1-2-3/h16H,2-3H2,1H3,(H2,10,12)(H3,11,13,15);9,14H,2H2,1H3,(H3,10,11,13);13H,2H2,(H3,8,10,12);2-3H2,1H3;3H,2H2,1H3/b;9-3+;;;.
What are the key properties of [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol?
[(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol has a molecular weight of 751.08 g/mol, XLogP of 0.85, 9 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-amino-3-chloro-5-ethanimidoylpyrazin-2-yl)amino]methanol;3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide;[(6-amino-3-chloro-5-isocyanopyrazin-2-yl)amino]methanol;ethanamine;ethanol is sourced from PubChem (CID 158277316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).