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

C18H14I2N6O — CID 3123793

IUPAC5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1cc(I)ccc1Nc1nc2nonc2nc1Nc1ccc(I)cc1C
InChIInChI=1S/C18H14I2N6O/c1-9-7-11(19)3-5-13(9)21-15-16(24-18-17(23-15)25-27-26-18)22-14-6-4-12(20)8-10(14)2/h3-8H,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeyHKMYABFVOYNRPW-UHFFFAOYSA-N
MW584.16 g/mol
LogP5.33
Rot. Bonds4

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

5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 3123793) has the molecular formula C18H14I2N6O and a molecular weight of 584.16 g/mol. Its IUPAC name is 5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID3123793
Molecular FormulaC18H14I2N6O
Molecular Weight584.16 g/mol
Exact Mass583.93
IUPAC Name5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1cc(I)ccc1Nc1nc2nonc2nc1Nc1ccc(I)cc1C
InChIInChI=1S/C18H14I2N6O/c1-9-7-11(19)3-5-13(9)21-15-16(24-18-17(23-15)25-27-26-18)22-14-6-4-12(20)8-10(14)2/h3-8H,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeyHKMYABFVOYNRPW-UHFFFAOYSA-N
XLogP5.33
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.16
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 3123793) is 5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Cc1cc(I)ccc1Nc1nc2nonc2nc1Nc1ccc(I)cc1C.
What is the InChIKey of 5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is HKMYABFVOYNRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14I2N6O/c1-9-7-11(19)3-5-13(9)21-15-16(24-18-17(23-15)25-27-26-18)22-14-6-4-12(20)8-10(14)2/h3-8H,1-2H3,(H,21,23,25)(H,22,24,26).
What are the key properties of 5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N,6-N-bis(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 584.16 g/mol, XLogP of 5.33, 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(4-iodo-2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 3123793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).