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

C17H12ClFN6O — CID 1097778

IUPAC6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccc(Nc2nc3nonc3nc2Nc2ccccc2F)cc1Cl
InChIInChI=1S/C17H12ClFN6O/c1-9-6-7-10(8-11(9)18)20-14-15(21-13-5-3-2-4-12(13)19)23-17-16(22-14)24-26-25-17/h2-8H,1H3,(H,20,22,24)(H,21,23,25)
InChIKeyZMIDTPJFQGCQMX-UHFFFAOYSA-N
MW370.78 g/mol
LogP4.60
Rot. Bonds4

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

6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 1097778) has the molecular formula C17H12ClFN6O and a molecular weight of 370.78 g/mol. Its IUPAC name is 6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID1097778
Molecular FormulaC17H12ClFN6O
Molecular Weight370.78 g/mol
Exact Mass370.07
IUPAC Name6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccc(Nc2nc3nonc3nc2Nc2ccccc2F)cc1Cl
InChIInChI=1S/C17H12ClFN6O/c1-9-6-7-10(8-11(9)18)20-14-15(21-13-5-3-2-4-12(13)19)23-17-16(22-14)24-26-25-17/h2-8H,1H3,(H,20,22,24)(H,21,23,25)
InChIKeyZMIDTPJFQGCQMX-UHFFFAOYSA-N
XLogP4.60
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.78
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 1097778) is 6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Cc1ccc(Nc2nc3nonc3nc2Nc2ccccc2F)cc1Cl.
What is the InChIKey of 6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is ZMIDTPJFQGCQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6O/c1-9-6-7-10(8-11(9)18)20-14-15(21-13-5-3-2-4-12(13)19)23-17-16(22-14)24-26-25-17/h2-8H,1H3,(H,20,22,24)(H,21,23,25).
What are the key properties of 6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 370.78 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-methylphenyl)-5-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 1097778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).