ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate

C13H18ClN7O5 — CID 54258938

IUPACethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate
SMILESCCOC(=O)N=C(NC(=O)OCC)NC(=O)c1nc(Cl)c(NC)nc1N
InChIInChI=1S/C13H18ClN7O5/c1-4-25-12(23)20-11(21-13(24)26-5-2)19-10(22)6-8(15)18-9(16-3)7(14)17-6/h4-5H2,1-3H3,(H3,15,16,18)(H2,19,20,21,22,23,24)
InChIKeyRCCFJZWNJVLPRJ-UHFFFAOYSA-N
MW387.78 g/mol
LogP0.74
Rot. Bonds4

About ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate

ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate (PubChem CID 54258938) has the molecular formula C13H18ClN7O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate
PubChem CID54258938
Molecular FormulaC13H18ClN7O5
Molecular Weight387.78 g/mol
Exact Mass387.11
IUPAC Nameethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate
SMILESCCOC(=O)N=C(NC(=O)OCC)NC(=O)c1nc(Cl)c(NC)nc1N
InChIInChI=1S/C13H18ClN7O5/c1-4-25-12(23)20-11(21-13(24)26-5-2)19-10(22)6-8(15)18-9(16-3)7(14)17-6/h4-5H2,1-3H3,(H3,15,16,18)(H2,19,20,21,22,23,24)
InChIKeyRCCFJZWNJVLPRJ-UHFFFAOYSA-N
XLogP0.74
TPSA169.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate
CID 88783568
ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate
CID 54153949
ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate
CID 173443331
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(methylamino)pyrazine-2-carboxamide
CID 173443724
3-amino-N-[amino-(propanoylamino)methylidene]-6-chloro-5-(methylamino)pyrazine-2-carboxamide
CID 88911387
methyl 5-amino-6-chloro-3-(methylamino)pyrazine-2-carboxylate
CID 139469901
3-amino-6-chloro-5-(ethylamino)pyrazine-2-carboxamide
CID 130008687
methyl 3-amino-6-chloro-5-hydrazinylpyrazine-2-carboxylate
CID 54167356
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propylamino)pyrazine-2-carboxamide
CID 173443251
tert-butyl N-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)carbamate
CID 20623978
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 88914995

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate?
The IUPAC name of ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate (CID 54258938) is ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate.
What is the SMILES notation for ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate?
The canonical SMILES for ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate is CCOC(=O)N=C(NC(=O)OCC)NC(=O)c1nc(Cl)c(NC)nc1N.
What is the InChIKey of ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate?
The InChIKey is RCCFJZWNJVLPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN7O5/c1-4-25-12(23)20-11(21-13(24)26-5-2)19-10(22)6-8(15)18-9(16-3)7(14)17-6/h4-5H2,1-3H3,(H3,15,16,18)(H2,19,20,21,22,23,24).
What are the key properties of ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate?
ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate has a molecular weight of 387.78 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate is sourced from PubChem (CID 54258938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).