3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide

C12H18ClN7O — CID 1794

IUPAC3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIInChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChIKeyRQQJJXVETXFINY-UHFFFAOYSA-N
MW311.78 g/mol
LogP0.51
Rot. Bonds2

About 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide

3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide (PubChem CID 1794) has the molecular formula C12H18ClN7O and a molecular weight of 311.78 g/mol. Its IUPAC name is 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
PubChem CID1794
Molecular FormulaC12H18ClN7O
Molecular Weight311.78 g/mol
Exact Mass311.13
IUPAC Name3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIInChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChIKeyRQQJJXVETXFINY-UHFFFAOYSA-N
XLogP0.51
TPSA136.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 73314
N(5)-piperidine-amiloride
CID 195390
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-hexylguanidine
CID 11581093
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-octylguanidine
CID 11625053
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide
CID 44548321
[(2R)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium iodide
CID 70683321
EIPA hydrochloride
CID 56935648
3-Amino-N-(aminoiminomethyl)-6-chloro-5-(methylpropylamino)-2-pyrazinecarboxamide
CID 193326
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium iodide
CID 57389652

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide (CID 1794) is 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N.
What is the InChIKey of 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide?
The InChIKey is RQQJJXVETXFINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21).
What are the key properties of 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide?
3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide has a molecular weight of 311.78 g/mol, XLogP of 0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide is sourced from PubChem (CID 1794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).