6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine

C32H38BBrN6O6 — CID 160864150

IUPAC6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine
SMILESCC1(C)OB(c2cnc(N)cn2)OC1(C)C.Cc1cc2c(cc1-c1cnc(N)cn1)OCCO2.Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H13N3O2.C10H16BN3O2.C9H9BrO2/c1-8-4-11-12(18-3-2-17-11)5-9(8)10-6-16-13(14)7-15-10;1-9(2)10(3,4)16-11(15-9)7-5-14-8(12)6-13-7;1-6-4-8-9(5-7(6)10)12-3-2-11-8/h4-7H,2-3H2,1H3,(H2,14,16);5-6H,1-4H3,(H2,12,14);4-5H,2-3H2,1H3
InChIKeySKWPJDFSQXWVDJ-UHFFFAOYSA-N
MW693.41 g/mol
LogP4.69
Rot. Bonds2

About 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine

6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine (PubChem CID 160864150) has the molecular formula C32H38BBrN6O6 and a molecular weight of 693.41 g/mol. Its IUPAC name is 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine.

Molecular Properties

Compound Name6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine
PubChem CID160864150
Molecular FormulaC32H38BBrN6O6
Molecular Weight693.41 g/mol
Exact Mass692.21
IUPAC Name6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine
SMILESCC1(C)OB(c2cnc(N)cn2)OC1(C)C.Cc1cc2c(cc1-c1cnc(N)cn1)OCCO2.Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H13N3O2.C10H16BN3O2.C9H9BrO2/c1-8-4-11-12(18-3-2-17-11)5-9(8)10-6-16-13(14)7-15-10;1-9(2)10(3,4)16-11(15-9)7-5-14-8(12)6-13-7;1-6-4-8-9(5-7(6)10)12-3-2-11-8/h4-7H,2-3H2,1H3,(H2,14,16);5-6H,1-4H3,(H2,12,14);4-5H,2-3H2,1H3
InChIKeySKWPJDFSQXWVDJ-UHFFFAOYSA-N
XLogP4.69
TPSA158.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.41
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine?
The IUPAC name of 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine (CID 160864150) is 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine.
What is the SMILES notation for 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine?
The canonical SMILES for 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine is CC1(C)OB(c2cnc(N)cn2)OC1(C)C.Cc1cc2c(cc1-c1cnc(N)cn1)OCCO2.Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine?
The InChIKey is SKWPJDFSQXWVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.C10H16BN3O2.C9H9BrO2/c1-8-4-11-12(18-3-2-17-11)5-9(8)10-6-16-13(14)7-15-10;1-9(2)10(3,4)16-11(15-9)7-5-14-8(12)6-13-7;1-6-4-8-9(5-7(6)10)12-3-2-11-8/h4-7H,2-3H2,1H3,(H2,14,16);5-6H,1-4H3,(H2,12,14);4-5H,2-3H2,1H3.
What are the key properties of 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine?
6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine has a molecular weight of 693.41 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine is sourced from PubChem (CID 160864150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).