3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride

C13H14Cl2FN7O — CID 57394420

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCc2ccc(F)cc2)nc1N
InChIInChI=1S/C13H13ClFN7O.ClH/c14-9-11(19-5-6-1-3-7(15)4-2-6)21-10(16)8(20-9)12(23)22-13(17)18;/h1-4H,5H2,(H3,16,19,21)(H4,17,18,22,23);1H
InChIKeyWRZUIOYARPBVTQ-UHFFFAOYSA-N
MW374.21 g/mol
LogP1.30
Rot. Bonds4

About 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride

3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride (PubChem CID 57394420) has the molecular formula C13H14Cl2FN7O and a molecular weight of 374.21 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride
PubChem CID57394420
Molecular FormulaC13H14Cl2FN7O
Molecular Weight374.21 g/mol
Exact Mass373.06
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCc2ccc(F)cc2)nc1N
InChIInChI=1S/C13H13ClFN7O.ClH/c14-9-11(19-5-6-1-3-7(15)4-2-6)21-10(16)8(20-9)12(23)22-13(17)18;/h1-4H,5H2,(H3,16,19,21)(H4,17,18,22,23);1H
InChIKeyWRZUIOYARPBVTQ-UHFFFAOYSA-N
XLogP1.30
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 51.30
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-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride (CID 57394420) is 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1nc(Cl)c(NCc2ccc(F)cc2)nc1N.
What is the InChIKey of 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride?
The InChIKey is WRZUIOYARPBVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN7O.ClH/c14-9-11(19-5-6-1-3-7(15)4-2-6)21-10(16)8(20-9)12(23)22-13(17)18;/h1-4H,5H2,(H3,16,19,21)(H4,17,18,22,23);1H.
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride?
3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 374.21 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 57394420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).