3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide

C18H16N6O — CID 42630453

IUPAC3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1ncc(-c2cccc(-c3ccccc3)c2)nc1N
InChIInChI=1S/C18H16N6O/c19-16-15(17(25)24-18(20)21)22-10-14(23-16)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-10H,(H2,19,23)(H4,20,21,24,25)
InChIKeyGPXVQHMVAOPWSO-UHFFFAOYSA-N
MW332.37 g/mol
LogP1.81
Rot. Bonds3

About 3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide

3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide (PubChem CID 42630453) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide
PubChem CID42630453
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1ncc(-c2cccc(-c3ccccc3)c2)nc1N
InChIInChI=1S/C18H16N6O/c19-16-15(17(25)24-18(20)21)22-10-14(23-16)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-10H,(H2,19,23)(H4,20,21,24,25)
InChIKeyGPXVQHMVAOPWSO-UHFFFAOYSA-N
XLogP1.81
TPSA133.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide (CID 42630453) is 3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide is NC(N)=NC(=O)c1ncc(-c2cccc(-c3ccccc3)c2)nc1N.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide?
The InChIKey is GPXVQHMVAOPWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c19-16-15(17(25)24-18(20)21)22-10-14(23-16)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-10H,(H2,19,23)(H4,20,21,24,25).
What are the key properties of 3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide has a molecular weight of 332.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-5-(3-phenylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 42630453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).