3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C32H44BBrN6O6P2 — CID 167663495

IUPAC3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)c(P(C)(C)=O)c2)OC1(C)C.COc1ccc(-c2ccc(N)c(P(C)(C)=O)c2)nn1.COc1ccc(Br)nn1
InChIInChI=1S/C14H23BNO3P.C13H16N3O2P.C5H5BrN2O/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)20(5,6)17;1-18-13-7-6-11(15-16-13)9-4-5-10(14)12(8-9)19(2,3)17;1-9-5-3-2-4(6)7-8-5/h7-9H,16H2,1-6H3;4-8H,14H2,1-3H3;2-3H,1H3
InChIKeySHFLIHVTHGKEMJ-UHFFFAOYSA-N
MW761.40 g/mol
LogP5.05
Rot. Bonds6

About 3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 167663495) has the molecular formula C32H44BBrN6O6P2 and a molecular weight of 761.40 g/mol. Its IUPAC name is 3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID167663495
Molecular FormulaC32H44BBrN6O6P2
Molecular Weight761.40 g/mol
Exact Mass760.21
IUPAC Name3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)c(P(C)(C)=O)c2)OC1(C)C.COc1ccc(-c2ccc(N)c(P(C)(C)=O)c2)nn1.COc1ccc(Br)nn1
InChIInChI=1S/C14H23BNO3P.C13H16N3O2P.C5H5BrN2O/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)20(5,6)17;1-18-13-7-6-11(15-16-13)9-4-5-10(14)12(8-9)19(2,3)17;1-9-5-3-2-4(6)7-8-5/h7-9H,16H2,1-6H3;4-8H,14H2,1-3H3;2-3H,1H3
InChIKeySHFLIHVTHGKEMJ-UHFFFAOYSA-N
XLogP5.05
TPSA174.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.40
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2,3-dimethylpyrazine;2-dimethylphosphoryl-4-(5,6-dimethylpyrazin-2-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane
CID 167643152
(4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane
CID 167617101
2-(4-dimethylphosphoryl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 178024833
2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline
CID 166504221
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine
CID 75486820
4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161154538
3-(3,4-dichlorophenyl)-6-methoxypyridazine
CID 12833133
2-(3-methoxy-4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142438972
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid
CID 154499375
2-[4-[methoxy(methyl)phosphoryl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91024235

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 167663495) is 3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N)c(P(C)(C)=O)c2)OC1(C)C.COc1ccc(-c2ccc(N)c(P(C)(C)=O)c2)nn1.COc1ccc(Br)nn1.
What is the InChIKey of 3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is SHFLIHVTHGKEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BNO3P.C13H16N3O2P.C5H5BrN2O/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)20(5,6)17;1-18-13-7-6-11(15-16-13)9-4-5-10(14)12(8-9)19(2,3)17;1-9-5-3-2-4(6)7-8-5/h7-9H,16H2,1-6H3;4-8H,14H2,1-3H3;2-3H,1H3.
What are the key properties of 3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 761.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 167663495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).