5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C65H81B3Br2N8O9 — CID 158400017

IUPAC5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccccn1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc(N)c(OCc3ccccc3)c2)OC1(C)C.Nc1ncc(-c2ccccn2)cc1OCc1ccccc1.Nc1ncc(Br)cc1OCc1ccccc1
InChIInChI=1S/C18H23BN2O3.C17H15N3O.C12H24B2O4.C12H11BrN2O.C5H4BrN.CH4/c1-17(2)18(3,4)24-19(23-17)14-10-15(16(20)21-11-14)22-12-13-8-6-5-7-9-13;18-17-16(21-12-13-6-2-1-3-7-13)10-14(11-20-17)15-8-4-5-9-19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-6-11(12(14)15-7-10)16-8-9-4-2-1-3-5-9;6-5-3-1-2-4-7-5;/h5-11H,12H2,1-4H3,(H2,20,21);1-11H,12H2,(H2,18,20);1-8H3;1-7H,8H2,(H2,14,15);1-4H;1H4
InChIKeyGXZHSSRJFDJSIM-UHFFFAOYSA-N
MW1310.65 g/mol
LogP13.58
Rot. Bonds12

About 5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158400017) has the molecular formula C65H81B3Br2N8O9 and a molecular weight of 1310.65 g/mol. Its IUPAC name is 5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158400017
Molecular FormulaC65H81B3Br2N8O9
Molecular Weight1310.65 g/mol
Exact Mass1308.48
IUPAC Name5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccccn1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc(N)c(OCc3ccccc3)c2)OC1(C)C.Nc1ncc(-c2ccccn2)cc1OCc1ccccc1.Nc1ncc(Br)cc1OCc1ccccc1
InChIInChI=1S/C18H23BN2O3.C17H15N3O.C12H24B2O4.C12H11BrN2O.C5H4BrN.CH4/c1-17(2)18(3,4)24-19(23-17)14-10-15(16(20)21-11-14)22-12-13-8-6-5-7-9-13;18-17-16(21-12-13-6-2-1-3-7-13)10-14(11-20-17)15-8-4-5-9-19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-6-11(12(14)15-7-10)16-8-9-4-2-1-3-5-9;6-5-3-1-2-4-7-5;/h5-11H,12H2,1-4H3,(H2,20,21);1-11H,12H2,(H2,18,20);1-8H3;1-7H,8H2,(H2,14,15);1-4H;1H4
InChIKeyGXZHSSRJFDJSIM-UHFFFAOYSA-N
XLogP13.58
TPSA225.58 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.65
LogP ≤ 513.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158400017) is 5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccccn1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc(N)c(OCc3ccccc3)c2)OC1(C)C.Nc1ncc(-c2ccccn2)cc1OCc1ccccc1.Nc1ncc(Br)cc1OCc1ccccc1.
What is the InChIKey of 5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is GXZHSSRJFDJSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O3.C17H15N3O.C12H24B2O4.C12H11BrN2O.C5H4BrN.CH4/c1-17(2)18(3,4)24-19(23-17)14-10-15(16(20)21-11-14)22-12-13-8-6-5-7-9-13;18-17-16(21-12-13-6-2-1-3-7-13)10-14(11-20-17)15-8-4-5-9-19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-6-11(12(14)15-7-10)16-8-9-4-2-1-3-5-9;6-5-3-1-2-4-7-5;/h5-11H,12H2,1-4H3,(H2,20,21);1-11H,12H2,(H2,18,20);1-8H3;1-7H,8H2,(H2,14,15);1-4H;1H4.
What are the key properties of 5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1310.65 g/mol, XLogP of 13.58, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-phenylmethoxypyridin-2-amine;2-bromopyridine;methane;3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine;3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158400017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).