3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide

C14H12BrN7O2 — CID 155562662

IUPAC3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2cc3cc(Br)ccc3o2)c(N)nc1N
InChIInChI=1S/C14H12BrN7O2/c15-6-1-2-7-5(3-6)4-8(24-7)9-11(16)21-12(17)10(20-9)13(23)22-14(18)19/h1-4H,(H4,16,17,21)(H4,18,19,22,23)
InChIKeyQQFXEHBFLBCRAX-UHFFFAOYSA-N
MW390.20 g/mol
LogP1.23
Rot. Bonds2

About 3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide

3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide (PubChem CID 155562662) has the molecular formula C14H12BrN7O2 and a molecular weight of 390.20 g/mol. Its IUPAC name is 3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
PubChem CID155562662
Molecular FormulaC14H12BrN7O2
Molecular Weight390.20 g/mol
Exact Mass389.02
IUPAC Name3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2cc3cc(Br)ccc3o2)c(N)nc1N
InChIInChI=1S/C14H12BrN7O2/c15-6-1-2-7-5(3-6)4-8(24-7)9-11(16)21-12(17)10(20-9)13(23)22-14(18)19/h1-4H,(H4,16,17,21)(H4,18,19,22,23)
InChIKeyQQFXEHBFLBCRAX-UHFFFAOYSA-N
XLogP1.23
TPSA172.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide
CID 135393470
3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide
CID 139030452
3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide
CID 146029523
3,5-diamino-N-(diaminomethylidene)-6-(5-methoxy-1-benzofuran-2-yl)pyrazine-2-carboxamide
CID 155518047
3,5-diamino-N-(diaminomethylidene)-6-(5-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide
CID 155519549
3,5-diamino-6-(5-cyano-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 155544256
3,5-diamino-N-(diaminomethylidene)-6-(6-methoxy-1-benzofuran-2-yl)pyrazine-2-carboxamide
CID 155552505
3,5-diamino-6-(1-benzofuran-5-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 155555188
3,5-diamino-6-(5-chloro-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 155556228
3,5-diamino-N-(diaminomethylidene)-6-(5-methyl-1-benzofuran-2-yl)pyrazine-2-carboxamide
CID 155560933
3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide
CID 135393476
3,5-diamino-6-(1-benzofuran-2-yl)-N-carbamoylpyrazine-2-carboxamide
CID 172456162

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide (CID 155562662) is 3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2cc3cc(Br)ccc3o2)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The InChIKey is QQFXEHBFLBCRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN7O2/c15-6-1-2-7-5(3-6)4-8(24-7)9-11(16)21-12(17)10(20-9)13(23)22-14(18)19/h1-4H,(H4,16,17,21)(H4,18,19,22,23).
What are the key properties of 3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide has a molecular weight of 390.20 g/mol, XLogP of 1.23, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-(5-bromo-1-benzofuran-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide is sourced from PubChem (CID 155562662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).