3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

C13H12F3N7O — CID 155520905

IUPAC3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c(N)nc1N
InChIInChI=1S/C13H12F3N7O/c14-13(15,16)6-3-1-5(2-4-6)7-9(17)22-10(18)8(21-7)11(24)23-12(19)20/h1-4H,(H4,17,18,22)(H4,19,20,23,24)
InChIKeyVTLAFUVKZLBWSY-UHFFFAOYSA-N
MW339.28 g/mol
LogP0.74
Rot. Bonds2

About 3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 155520905) has the molecular formula C13H12F3N7O and a molecular weight of 339.28 g/mol. Its IUPAC name is 3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
PubChem CID155520905
Molecular FormulaC13H12F3N7O
Molecular Weight339.28 g/mol
Exact Mass339.11
IUPAC Name3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c(N)nc1N
InChIInChI=1S/C13H12F3N7O/c14-13(15,16)6-3-1-5(2-4-6)7-9(17)22-10(18)8(21-7)11(24)23-12(19)20/h1-4H,(H4,17,18,22)(H4,19,20,23,24)
InChIKeyVTLAFUVKZLBWSY-UHFFFAOYSA-N
XLogP0.74
TPSA159.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 50.74
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 3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (CID 155520905) is 3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is VTLAFUVKZLBWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7O/c14-13(15,16)6-3-1-5(2-4-6)7-9(17)22-10(18)8(21-7)11(24)23-12(19)20/h1-4H,(H4,17,18,22)(H4,19,20,23,24).
What are the key properties of 3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 339.28 g/mol, XLogP of 0.74, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 155520905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).