3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

C13H15Cl2N7O — CID 57399648

IUPAC3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCc2ccccc2)nc1N
InChIInChI=1S/C13H14ClN7O.ClH/c14-9-11(18-6-7-4-2-1-3-5-7)20-10(15)8(19-9)12(22)21-13(16)17;/h1-5H,6H2,(H3,15,18,20)(H4,16,17,21,22);1H
InChIKeyPXAMIRVIUOFITF-UHFFFAOYSA-N
MW356.22 g/mol
LogP1.16
Rot. Bonds4

About 3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (PubChem CID 57399648) has the molecular formula C13H15Cl2N7O and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
PubChem CID57399648
Molecular FormulaC13H15Cl2N7O
Molecular Weight356.22 g/mol
Exact Mass355.07
IUPAC Name3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCc2ccccc2)nc1N
InChIInChI=1S/C13H14ClN7O.ClH/c14-9-11(18-6-7-4-2-1-3-5-7)20-10(15)8(19-9)12(22)21-13(16)17;/h1-5H,6H2,(H3,15,18,20)(H4,16,17,21,22);1H
InChIKeyPXAMIRVIUOFITF-UHFFFAOYSA-N
XLogP1.16
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.16
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (CID 57399648) is 3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1nc(Cl)c(NCc2ccccc2)nc1N.
What is the InChIKey of 3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The InChIKey is PXAMIRVIUOFITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7O.ClH/c14-9-11(18-6-7-4-2-1-3-5-7)20-10(15)8(19-9)12(22)21-13(16)17;/h1-5H,6H2,(H3,15,18,20)(H4,16,17,21,22);1H.
What are the key properties of 3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride has a molecular weight of 356.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(benzylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 57399648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).