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

C19H16BrN7O2 — CID 85032938

IUPAC5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCOc1ccc(Br)cc1C=NNc1nc2nonc2nc1Nc1cccc(C)c1
InChIInChI=1S/C19H16BrN7O2/c1-11-4-3-5-14(8-11)22-16-17(24-19-18(23-16)26-29-27-19)25-21-10-12-9-13(20)6-7-15(12)28-2/h3-10H,1-2H3,(H,22,23,26)(H,24,25,27)
InChIKeyPOGOGVQAXZSGBZ-UHFFFAOYSA-N
MW454.29 g/mol
LogP4.28
Rot. Bonds6

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

5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 85032938) has the molecular formula C19H16BrN7O2 and a molecular weight of 454.29 g/mol. Its IUPAC name is 5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID85032938
Molecular FormulaC19H16BrN7O2
Molecular Weight454.29 g/mol
Exact Mass453.05
IUPAC Name5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCOc1ccc(Br)cc1C=NNc1nc2nonc2nc1Nc1cccc(C)c1
InChIInChI=1S/C19H16BrN7O2/c1-11-4-3-5-14(8-11)22-16-17(24-19-18(23-16)26-29-27-19)25-21-10-12-9-13(20)6-7-15(12)28-2/h3-10H,1-2H3,(H,22,23,26)(H,24,25,27)
InChIKeyPOGOGVQAXZSGBZ-UHFFFAOYSA-N
XLogP4.28
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-(3-bromophenyl)-5-N-[(2,5-dibromophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4583723
4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
CID 135479776
5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6871945
4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 136878208
6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4913938
5-N,6-N-bis(3,4-dimethoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 11676208
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504942
2-[[[6-(2,3-dimethylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 135541569
2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3405853
2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857645
4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135536213
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-methylaniline
CID 9060487

Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 85032938) is 5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is COc1ccc(Br)cc1C=NNc1nc2nonc2nc1Nc1cccc(C)c1.
What is the InChIKey of 5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is POGOGVQAXZSGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN7O2/c1-11-4-3-5-14(8-11)22-16-17(24-19-18(23-16)26-29-27-19)25-21-10-12-9-13(20)6-7-15(12)28-2/h3-10H,1-2H3,(H,22,23,26)(H,24,25,27).
What are the key properties of 5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 454.29 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 85032938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).