5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C16H12BrN7O — CID 101183871

IUPAC5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESBrc1ccc(Nc2nc3nonc3nc2NCc2ccccn2)cc1
InChIInChI=1S/C16H12BrN7O/c17-10-4-6-11(7-5-10)20-14-13(19-9-12-3-1-2-8-18-12)21-15-16(22-14)24-25-23-15/h1-8H,9H2,(H,19,21,23)(H,20,22,24)
InChIKeyFBVVBZHZQZKXAO-UHFFFAOYSA-N
MW398.22 g/mol
LogP3.53
Rot. Bonds5

About 5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 101183871) has the molecular formula C16H12BrN7O and a molecular weight of 398.22 g/mol. Its IUPAC name is 5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID101183871
Molecular FormulaC16H12BrN7O
Molecular Weight398.22 g/mol
Exact Mass397.03
IUPAC Name5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESBrc1ccc(Nc2nc3nonc3nc2NCc2ccccn2)cc1
InChIInChI=1S/C16H12BrN7O/c17-10-4-6-11(7-5-10)20-14-13(19-9-12-3-1-2-8-18-12)21-15-16(22-14)24-25-23-15/h1-8H,9H2,(H,19,21,23)(H,20,22,24)
InChIKeyFBVVBZHZQZKXAO-UHFFFAOYSA-N
XLogP3.53
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 101183871) is 5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Brc1ccc(Nc2nc3nonc3nc2NCc2ccccn2)cc1.
What is the InChIKey of 5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is FBVVBZHZQZKXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN7O/c17-10-4-6-11(7-5-10)20-14-13(19-9-12-3-1-2-8-18-12)21-15-16(22-14)24-25-23-15/h1-8H,9H2,(H,19,21,23)(H,20,22,24).
What are the key properties of 5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 398.22 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 101183871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).