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

C18H16N6O — CID 698539

IUPAC5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1cccc(Nc2nc3nonc3nc2Nc2cccc(C)c2)c1
InChIInChI=1S/C18H16N6O/c1-11-5-3-7-13(9-11)19-15-16(20-14-8-4-6-12(2)10-14)22-18-17(21-15)23-25-24-18/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyMWPGAWLCQJOIFT-UHFFFAOYSA-N
MW332.37 g/mol
LogP4.12
Rot. Bonds4

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

5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 698539) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID698539
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1cccc(Nc2nc3nonc3nc2Nc2cccc(C)c2)c1
InChIInChI=1S/C18H16N6O/c1-11-5-3-7-13(9-11)19-15-16(20-14-8-4-6-12(2)10-14)22-18-17(21-15)23-25-24-18/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyMWPGAWLCQJOIFT-UHFFFAOYSA-N
XLogP4.12
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 54.12
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-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 698539) is 5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Cc1cccc(Nc2nc3nonc3nc2Nc2cccc(C)c2)c1.
What is the InChIKey of 5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is MWPGAWLCQJOIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-11-5-3-7-13(9-11)19-15-16(20-14-8-4-6-12(2)10-14)22-18-17(21-15)23-25-24-18/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24).
What are the key properties of 5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N,6-N-bis(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 332.37 g/mol, XLogP of 4.12, 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-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 698539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).