3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride

C9H13Cl2N11O — CID 57392706

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCCc2nn[nH]n2)nc1N
InChIInChI=1S/C9H12ClN11O.ClH/c10-5-7(14-2-1-3-18-20-21-19-3)16-6(11)4(15-5)8(22)17-9(12)13;/h1-2H2,(H3,11,14,16)(H4,12,13,17,22)(H,18,19,20,21);1H
InChIKeyVRVFVGKRBSKXPT-UHFFFAOYSA-N
MW362.19 g/mol
LogP-1.28
Rot. Bonds5

About 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride

3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride (PubChem CID 57392706) has the molecular formula C9H13Cl2N11O and a molecular weight of 362.19 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride
PubChem CID57392706
Molecular FormulaC9H13Cl2N11O
Molecular Weight362.19 g/mol
Exact Mass361.07
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCCc2nn[nH]n2)nc1N
InChIInChI=1S/C9H12ClN11O.ClH/c10-5-7(14-2-1-3-18-20-21-19-3)16-6(11)4(15-5)8(22)17-9(12)13;/h1-2H2,(H3,11,14,16)(H4,12,13,17,22)(H,18,19,20,21);1H
InChIKeyVRVFVGKRBSKXPT-UHFFFAOYSA-N
XLogP-1.28
TPSA199.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 5-1.28
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride (CID 57392706) is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1nc(Cl)c(NCCc2nn[nH]n2)nc1N.
What is the InChIKey of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride?
The InChIKey is VRVFVGKRBSKXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN11O.ClH/c10-5-7(14-2-1-3-18-20-21-19-3)16-6(11)4(15-5)8(22)17-9(12)13;/h1-2H2,(H3,11,14,16)(H4,12,13,17,22)(H,18,19,20,21);1H.
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride?
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 362.19 g/mol, XLogP of -1.28, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 57392706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).