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

C18H15BrN6O — CID 4913938

IUPAC6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1C
InChIInChI=1S/C18H15BrN6O/c1-10-6-7-14(8-11(10)2)21-16-15(20-13-5-3-4-12(19)9-13)22-17-18(23-16)25-26-24-17/h3-9H,1-2H3,(H,20,22,24)(H,21,23,25)
InChIKeyVAPNMBHRZPOTTB-UHFFFAOYSA-N
MW411.26 g/mol
LogP4.88
Rot. Bonds4

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

6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 4913938) has the molecular formula C18H15BrN6O and a molecular weight of 411.26 g/mol. Its IUPAC name is 6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID4913938
Molecular FormulaC18H15BrN6O
Molecular Weight411.26 g/mol
Exact Mass410.05
IUPAC Name6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1C
InChIInChI=1S/C18H15BrN6O/c1-10-6-7-14(8-11(10)2)21-16-15(20-13-5-3-4-12(19)9-13)22-17-18(23-16)25-26-24-17/h3-9H,1-2H3,(H,20,22,24)(H,21,23,25)
InChIKeyVAPNMBHRZPOTTB-UHFFFAOYSA-N
XLogP4.88
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 564126
6-N-(3-bromophenyl)-5-N-[(2,5-dibromophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4583723
4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 136878208
5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 85032938
2-N-(3-bromophenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928197
5-N,6-N-bis(3,4-dimethoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 11676208
4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine
CID 43436300
5-N-(3-chlorophenyl)-6-N-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4250225
5-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 92847110
5-N-tert-butyl-6-N-(3-chloro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 56695489
5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3094576
6-N-(furan-2-ylmethyl)-5-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 56695679

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 4913938) is 6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Cc1ccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1C.
What is the InChIKey of 6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is VAPNMBHRZPOTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O/c1-10-6-7-14(8-11(10)2)21-16-15(20-13-5-3-4-12(19)9-13)22-17-18(23-16)25-26-24-17/h3-9H,1-2H3,(H,20,22,24)(H,21,23,25).
What are the key properties of 6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 411.26 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 4913938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).