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

C36H56BBrN6O4P2 — CID 167643152

IUPAC5-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
SMILESC.C.CC1(C)OB(c2ccc(N)c(P(C)(C)=O)c2)OC1(C)C.Cc1ncc(-c2ccc(N)c(P(C)(C)=O)c2)nc1C.Cc1ncc(Br)nc1C
InChIInChI=1S/C14H23BNO3P.C14H18N3OP.C6H7BrN2.2CH4/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)20(5,6)17;1-9-10(2)17-13(8-16-9)11-5-6-12(15)14(7-11)19(3,4)18;1-4-5(2)9-6(7)3-8-4;;/h7-9H,16H2,1-6H3;5-8H,15H2,1-4H3;3H,1-2H3;2*1H4
InChIKeyPLOPIPOPZPRTRG-UHFFFAOYSA-N
MW789.55 g/mol
LogP7.53
Rot. Bonds4

About 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

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 (PubChem CID 167643152) has the molecular formula C36H56BBrN6O4P2 and a molecular weight of 789.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID167643152
Molecular FormulaC36H56BBrN6O4P2
Molecular Weight789.55 g/mol
Exact Mass788.31
IUPAC Name5-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
SMILESC.C.CC1(C)OB(c2ccc(N)c(P(C)(C)=O)c2)OC1(C)C.Cc1ncc(-c2ccc(N)c(P(C)(C)=O)c2)nc1C.Cc1ncc(Br)nc1C
InChIInChI=1S/C14H23BNO3P.C14H18N3OP.C6H7BrN2.2CH4/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)20(5,6)17;1-9-10(2)17-13(8-16-9)11-5-6-12(15)14(7-11)19(3,4)18;1-4-5(2)9-6(7)3-8-4;;/h7-9H,16H2,1-6H3;5-8H,15H2,1-4H3;3H,1-2H3;2*1H4
InChIKeyPLOPIPOPZPRTRG-UHFFFAOYSA-N
XLogP7.53
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.55
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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
2-(4-dimethylphosphoryl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 178024833
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid
CID 154499375
2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline
CID 166504221
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-bromopyrazine-2-carboxamide;N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(3H-isoindol-5-yl)pyrazine-2-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
CID 161177769
2-ethenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145214559
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine
CID 75486820
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine
CID 75487098
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
CID 67042001
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53216772
4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 167603241
6-(6-bromopyrazin-2-yl)-1-(6-methyl-2-pyridinyl)indazole;2,6-dibromopyrazine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 160590928

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC1(C)OB(c2ccc(N)c(P(C)(C)=O)c2)OC1(C)C.Cc1ncc(-c2ccc(N)c(P(C)(C)=O)c2)nc1C.Cc1ncc(Br)nc1C.
What is the InChIKey of 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?
The InChIKey is PLOPIPOPZPRTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BNO3P.C14H18N3OP.C6H7BrN2.2CH4/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)20(5,6)17;1-9-10(2)17-13(8-16-9)11-5-6-12(15)14(7-11)19(3,4)18;1-4-5(2)9-6(7)3-8-4;;/h7-9H,16H2,1-6H3;5-8H,15H2,1-4H3;3H,1-2H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 789.55 g/mol, XLogP of 7.53, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167643152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).