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

C12H18ClN7O — CID 11472419

IUPAC5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(N)nc1N1CCCCCC1
InChIInChI=1S/C12H18ClN7O/c13-8-9(14)18-10(20-5-3-1-2-4-6-20)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChIKeyZCZUDNKGBATBJY-UHFFFAOYSA-N
MW311.78 g/mol
LogP0.51
Rot. Bonds2

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

5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide (PubChem CID 11472419) has the molecular formula C12H18ClN7O and a molecular weight of 311.78 g/mol. Its IUPAC name is 5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
PubChem CID11472419
Molecular FormulaC12H18ClN7O
Molecular Weight311.78 g/mol
Exact Mass311.13
IUPAC Name5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(N)nc1N1CCCCCC1
InChIInChI=1S/C12H18ClN7O/c13-8-9(14)18-10(20-5-3-1-2-4-6-20)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChIKeyZCZUDNKGBATBJY-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

3-amino-5-(azepan-1-yl)-6-chloropyrazine-2-carboxamide
CID 102060931
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid
CID 175022867
6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115213
3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 146029522
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 173443286
ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate
CID 54153949
3,5-diamino-6-chloropyrazine-2-carboxamide
CID 604343
methyl 3-amino-6-chloro-5-piperazin-1-ylpyrazine-2-carboxylate;hydrochloride
CID 90674683
3,5-diamino-N-(diaminomethylidene)-6-fluoropyrazine-2-carboxamide;hydrochloride
CID 70616529
3-amino-6-chloro-N-(diaminomethylidene)-5-(2H-tetrazol-5-ylmethylamino)pyrazine-2-carboxamide
CID 57401403
1-(6-amino-3,5-dichloro-2-pyridinyl)piperidine-3-carboxamide
CID 102754346
2-amino-5-cyano-6-piperidin-1-ylpyridine-3-carboxylic acid
CID 14687183

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide?
The IUPAC name of 5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide (CID 11472419) is 5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide.
What is the SMILES notation for 5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide?
The canonical SMILES for 5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(Cl)c(N)nc1N1CCCCCC1.
What is the InChIKey of 5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide?
The InChIKey is ZCZUDNKGBATBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN7O/c13-8-9(14)18-10(20-5-3-1-2-4-6-20)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 5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide?
5-amino-3-(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 5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide is sourced from PubChem (CID 11472419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).