3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide

C16H17N7O — CID 154573939

IUPAC3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide
SMILESCN(C)c1nc(N)c(C(=O)N=C(N)N)nc1C#Cc1ccccc1
InChIInChI=1S/C16H17N7O/c1-23(2)14-11(9-8-10-6-4-3-5-7-10)20-12(13(17)21-14)15(24)22-16(18)19/h3-7H,1-2H3,(H2,17,21)(H4,18,19,22,24)
InChIKeyRQKKLGFFJIDEHC-UHFFFAOYSA-N
MW323.36 g/mol
LogP-0.06
Rot. Bonds2

About 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide

3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide (PubChem CID 154573939) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide
PubChem CID154573939
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide
SMILESCN(C)c1nc(N)c(C(=O)N=C(N)N)nc1C#Cc1ccccc1
InChIInChI=1S/C16H17N7O/c1-23(2)14-11(9-8-10-6-4-3-5-7-10)20-12(13(17)21-14)15(24)22-16(18)19/h3-7H,1-2H3,(H2,17,21)(H4,18,19,22,24)
InChIKeyRQKKLGFFJIDEHC-UHFFFAOYSA-N
XLogP-0.06
TPSA136.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide (CID 154573939) is 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide is CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1C#Cc1ccccc1.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide?
The InChIKey is RQKKLGFFJIDEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-23(2)14-11(9-8-10-6-4-3-5-7-10)20-12(13(17)21-14)15(24)22-16(18)19/h3-7H,1-2H3,(H2,17,21)(H4,18,19,22,24).
What are the key properties of 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide has a molecular weight of 323.36 g/mol, XLogP of -0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide is sourced from PubChem (CID 154573939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).