3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

C16H22Cl2N8O — CID 57396187

IUPAC3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCN(CCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl)Cc1ccccc1.Cl
InChIInChI=1S/C16H21ClN8O.ClH/c1-25(9-10-5-3-2-4-6-10)8-7-21-14-12(17)22-11(13(18)23-14)15(26)24-16(19)20;/h2-6H,7-9H2,1H3,(H3,18,21,23)(H4,19,20,24,26);1H
InChIKeyNOLZBOZYWHETTF-UHFFFAOYSA-N
MW413.31 g/mol
LogP1.09
Rot. Bonds7

About 3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (PubChem CID 57396187) has the molecular formula C16H22Cl2N8O and a molecular weight of 413.31 g/mol. Its IUPAC name is 3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
PubChem CID57396187
Molecular FormulaC16H22Cl2N8O
Molecular Weight413.31 g/mol
Exact Mass412.13
IUPAC Name3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCN(CCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl)Cc1ccccc1.Cl
InChIInChI=1S/C16H21ClN8O.ClH/c1-25(9-10-5-3-2-4-6-10)8-7-21-14-12(17)22-11(13(18)23-14)15(26)24-16(19)20;/h2-6H,7-9H2,1H3,(H3,18,21,23)(H4,19,20,24,26);1H
InChIKeyNOLZBOZYWHETTF-UHFFFAOYSA-N
XLogP1.09
TPSA148.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (CID 57396187) is 3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is CN(CCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl)Cc1ccccc1.Cl.
What is the InChIKey of 3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The InChIKey is NOLZBOZYWHETTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN8O.ClH/c1-25(9-10-5-3-2-4-6-10)8-7-21-14-12(17)22-11(13(18)23-14)15(26)24-16(19)20;/h2-6H,7-9H2,1H3,(H3,18,21,23)(H4,19,20,24,26);1H.
What are the key properties of 3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride has a molecular weight of 413.31 g/mol, XLogP of 1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-[benzyl(methyl)amino]ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 57396187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).