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

C13H13ClFN7O — CID 57394421

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(NCc2ccc(F)cc2)nc1N
InChIInChI=1S/C13H13ClFN7O/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)
InChIKeyWGUJBGXOLFQHAZ-UHFFFAOYSA-N
MW337.75 g/mol
LogP0.88
Rot. Bonds4

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

3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide (PubChem CID 57394421) has the molecular formula C13H13ClFN7O and a molecular weight of 337.75 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide
PubChem CID57394421
Molecular FormulaC13H13ClFN7O
Molecular Weight337.75 g/mol
Exact Mass337.09
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(NCc2ccc(F)cc2)nc1N
InChIInChI=1S/C13H13ClFN7O/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)
InChIKeyWGUJBGXOLFQHAZ-UHFFFAOYSA-N
XLogP0.88
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 50.88
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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Related Compounds

3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-methylphenyl)methylamino]pyrazine-2-carboxamide;ethane
CID 153371782
3-amino-6-chloro-N-(diaminomethylidene)-5-(2H-tetrazol-5-ylmethylamino)pyrazine-2-carboxamide
CID 57401403
3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride
CID 57396266
3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
CID 167282643
3-chloro-N-[(4-fluorophenyl)methyl]quinoxalin-2-amine
CID 47001610
methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate
CID 87422205
3-amino-6-chloro-5-(ethylamino)pyrazine-2-carboxamide
CID 130008687
CID 58385780
CID 58385780
[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]urea
CID 67981379
3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
CID 167282660
CID 58385786
CID 58385786
3-amino-N-[amino-(propanoylamino)methylidene]-6-chloro-5-(methylamino)pyrazine-2-carboxamide
CID 88911387

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide (CID 57394421) is 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide is 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?
The InChIKey is WGUJBGXOLFQHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN7O/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).
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide?
3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide has a molecular weight of 337.75 g/mol, XLogP of 0.88, 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 is sourced from PubChem (CID 57394421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).