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

C16H8Cl4N6O — CID 3094576

IUPAC5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESClc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C16H8Cl4N6O/c17-9-3-1-7(5-11(9)19)21-13-14(24-16-15(23-13)25-27-26-16)22-8-2-4-10(18)12(20)6-8/h1-6H,(H,21,23,25)(H,22,24,26)
InChIKeyCRRMAUNRLGCLBN-UHFFFAOYSA-N
MW442.09 g/mol
LogP6.11
Rot. Bonds4

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

5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 3094576) has the molecular formula C16H8Cl4N6O and a molecular weight of 442.09 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID3094576
Molecular FormulaC16H8Cl4N6O
Molecular Weight442.09 g/mol
Exact Mass439.95
IUPAC Name5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESClc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C16H8Cl4N6O/c17-9-3-1-7(5-11(9)19)21-13-14(24-16-15(23-13)25-27-26-16)22-8-2-4-10(18)12(20)6-8/h1-6H,(H,21,23,25)(H,22,24,26)
InChIKeyCRRMAUNRLGCLBN-UHFFFAOYSA-N
XLogP6.11
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.09
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 3094576) is 5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Clc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is CRRMAUNRLGCLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4N6O/c17-9-3-1-7(5-11(9)19)21-13-14(24-16-15(23-13)25-27-26-16)22-8-2-4-10(18)12(20)6-8/h1-6H,(H,21,23,25)(H,22,24,26).
What are the key properties of 5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 442.09 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 3094576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).