ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate

C11H16ClN7O3 — CID 173443331

IUPACethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC)NC(=O)c1nc(Cl)c(NCC)nc1N
InChIInChI=1S/C11H16ClN7O3/c1-3-15-8-6(12)16-5(7(13)17-8)9(20)18-10(14)19-11(21)22-4-2/h3-4H2,1-2H3,(H3,13,15,17)(H3,14,18,19,20,21)
InChIKeyMIHCJCMZXXWJFB-UHFFFAOYSA-N
MW329.75 g/mol
LogP0.55
Rot. Bonds4

About ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate

ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate (PubChem CID 173443331) has the molecular formula C11H16ClN7O3 and a molecular weight of 329.75 g/mol. Its IUPAC name is ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate
PubChem CID173443331
Molecular FormulaC11H16ClN7O3
Molecular Weight329.75 g/mol
Exact Mass329.10
IUPAC Nameethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC)NC(=O)c1nc(Cl)c(NCC)nc1N
InChIInChI=1S/C11H16ClN7O3/c1-3-15-8-6(12)16-5(7(13)17-8)9(20)18-10(14)19-11(21)22-4-2/h3-4H2,1-2H3,(H3,13,15,17)(H3,14,18,19,20,21)
InChIKeyMIHCJCMZXXWJFB-UHFFFAOYSA-N
XLogP0.55
TPSA155.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-chloro-5-(ethylamino)pyrazine-2-carboxamide
CID 130008687
ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate
CID 54258938
3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide
CID 173450493
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propylamino)pyrazine-2-carboxamide
CID 173443251
ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 135565040
3,5-diamino-6-chloro-N-(N,N-dimethylcarbamimidoyl)pyrazine-2-carboxamide;hydrochloride
CID 137321662
ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate
CID 54153949
tert-butyl N-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)carbamate
CID 20623978
3-amino-N-ethanimidoyl-5,6-dimethylpyrazine-2-carboxamide
CID 149304952
ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate
CID 152749867
propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate
CID 88783568
methyl 3-amino-6-chloro-5-hydrazinylpyrazine-2-carboxylate
CID 54167356

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate (CID 173443331) is ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OCC)NC(=O)c1nc(Cl)c(NCC)nc1N.
What is the InChIKey of ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate?
The InChIKey is MIHCJCMZXXWJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN7O3/c1-3-15-8-6(12)16-5(7(13)17-8)9(20)18-10(14)19-11(21)22-4-2/h3-4H2,1-2H3,(H3,13,15,17)(H3,14,18,19,20,21).
What are the key properties of ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate?
ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate has a molecular weight of 329.75 g/mol, XLogP of 0.55, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173443331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).