(5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate

C9H11ClN4O2 — CID 164860689

IUPAC(5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate
SMILES[H]/N=C(\C)c1nc(COC(C)=O)c(Cl)nc1N
InChIInChI=1S/C9H11ClN4O2/c1-4(11)7-9(12)14-8(10)6(13-7)3-16-5(2)15/h11H,3H2,1-2H3,(H2,12,14)/b11-4+
InChIKeyQKRGMSKWLMOSGX-NYYWCZLTSA-N
MW242.67 g/mol
LogP1.16
Rot. Bonds3

About (5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate

(5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate (PubChem CID 164860689) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is (5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate
PubChem CID164860689
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name(5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate
SMILES[H]/N=C(\C)c1nc(COC(C)=O)c(Cl)nc1N
InChIInChI=1S/C9H11ClN4O2/c1-4(11)7-9(12)14-8(10)6(13-7)3-16-5(2)15/h11H,3H2,1-2H3,(H2,12,14)/b11-4+
InChIKeyQKRGMSKWLMOSGX-NYYWCZLTSA-N
XLogP1.16
TPSA101.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate
CID 58387224
4-ethanimidoyl-2-ethyl-1,3-thiazol-5-amine
CID 137078448
(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate
CID 58127777
3,5-diamino-6-chloro-N-(N,N-dimethylcarbamimidoyl)pyrazine-2-carboxamide;hydrochloride
CID 137321662
ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate
CID 173443331
3-amino-N-ethanimidoyl-5,6-dimethylpyrazine-2-carboxamide
CID 149304952
3-amino-5-chloro-6-methylpyrazine-2-carboxylic acid
CID 129321029
3,5-diamino-6-chloropyrazine-2-carboximidamide
CID 143760952
[6-amino-5-(4-chlorophenyl)-1-methylpyrazolo[4,5-b]pyrazin-3-yl]methyl acetate
CID 23908515
(2-chloropyrimidin-4-yl)methyl acetate
CID 121394527
[(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
3,5-diamino-N-[(2R)-2-aminobutyl]-6-chloropyrazine-2-carboxamide
CID 44513113

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate?
The IUPAC name of (5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate (CID 164860689) is (5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate.
What is the SMILES notation for (5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate?
The canonical SMILES for (5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate is [H]/N=C(\C)c1nc(COC(C)=O)c(Cl)nc1N.
What is the InChIKey of (5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate?
The InChIKey is QKRGMSKWLMOSGX-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-4(11)7-9(12)14-8(10)6(13-7)3-16-5(2)15/h11H,3H2,1-2H3,(H2,12,14)/b11-4+.
What are the key properties of (5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate?
(5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate has a molecular weight of 242.67 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-chloro-6-ethanimidoylpyrazin-2-yl)methyl acetate is sourced from PubChem (CID 164860689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).