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

C17H13BrN6O — CID 564126

IUPAC6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESBrc1cccc(Nc2nc3nonc3nc2NCc2ccccc2)c1
InChIInChI=1S/C17H13BrN6O/c18-12-7-4-8-13(9-12)20-15-14(19-10-11-5-2-1-3-6-11)21-16-17(22-15)24-25-23-16/h1-9H,10H2,(H,19,21,23)(H,20,22,24)
InChIKeyGSYIHMIQRGIOEJ-UHFFFAOYSA-N
MW397.24 g/mol
LogP4.13
Rot. Bonds5

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

6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 564126) has the molecular formula C17H13BrN6O and a molecular weight of 397.24 g/mol. Its IUPAC name is 6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID564126
Molecular FormulaC17H13BrN6O
Molecular Weight397.24 g/mol
Exact Mass396.03
IUPAC Name6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESBrc1cccc(Nc2nc3nonc3nc2NCc2ccccc2)c1
InChIInChI=1S/C17H13BrN6O/c18-12-7-4-8-13(9-12)20-15-14(19-10-11-5-2-1-3-6-11)21-16-17(22-15)24-25-23-16/h1-9H,10H2,(H,19,21,23)(H,20,22,24)
InChIKeyGSYIHMIQRGIOEJ-UHFFFAOYSA-N
XLogP4.13
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4913938
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CID 56695679
6-N-(3-bromophenyl)-5-N-[(2,5-dibromophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4583723
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CID 84608604
4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 136878208
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150563
6-N-benzyl-5-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 42415438
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
3-N-(3-chlorophenyl)-2-N-[(4-chlorophenyl)methyl]quinoxaline-2,3-diamine
CID 175722599
3-bromo-N-phenylaniline
CID 14958606
3-bromo-N-(naphthalen-2-ylmethyl)aniline
CID 28555096
5-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 2844516

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 564126) is 6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Brc1cccc(Nc2nc3nonc3nc2NCc2ccccc2)c1.
What is the InChIKey of 6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is GSYIHMIQRGIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN6O/c18-12-7-4-8-13(9-12)20-15-14(19-10-11-5-2-1-3-6-11)21-16-17(22-15)24-25-23-16/h1-9H,10H2,(H,19,21,23)(H,20,22,24).
What are the key properties of 6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 397.24 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 564126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).