5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C54H62BBrN10O7 — CID 167559767

About 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167559767) has the molecular formula C54H62BBrN10O7 and a molecular weight of 1053.87 g/mol. Its IUPAC name is 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 167559767
• Molecular Formula: C54H62BBrN10O7
• Molecular Weight: 1053.87 g/mol
• Exact Mass: 1052.41
• IUPAC Name: 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: BrCc1ccccc1.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3ccccc3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Nc1ccc(Cc2ccccc2)cn1
• InChI: InChI=1S/C18H18N4O2.C12H12N2.C11H17BN2O2.C7H7Br.C6H8N2O3/c1-22-17(23)10-8-15(21-22)18(24)20-16-9-7-14(12-19-16)11-13-5-3-2-4-6-13;13-12-7-6-11(9-14-12)8-10-4-2-1-3-5-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-6-7-4-2-1-3-5-7;1-8-5(9)3-2-4(7-8)6(10)11/h2-7,9,12H,8,10-11H2,1H3,(H,19,20,24);1-7,9H,8H2,(H2,13,14);5-7H,1-4H3,(H2,13,14);1-5H,6H2;2-3H2,1H3,(H,10,11)
• InChIKey: DMNDDWFIEXXUAH-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 240.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.87
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167559767) is 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is BrCc1ccccc1.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3ccccc3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Nc1ccc(Cc2ccccc2)cn1.

What is the InChIKey of 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is DMNDDWFIEXXUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2.C12H12N2.C11H17BN2O2.C7H7Br.C6H8N2O3/c1-22-17(23)10-8-15(21-22)18(24)20-16-9-7-14(12-19-16)11-13-5-3-2-4-6-13;13-12-7-6-11(9-14-12)8-10-4-2-1-3-5-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-6-7-4-2-1-3-5-7;1-8-5(9)3-2-4(7-8)6(10)11/h2-7,9,12H,8,10-11H2,1H3,(H,19,20,24);1-7,9H,8H2,(H2,13,14);5-7H,1-4H3,(H2,13,14);1-5H,6H2;2-3H2,1H3,(H,10,11).

What are the key properties of 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1053.87 g/mol, XLogP of 7.70, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylpyridin-2-amine;N-(5-benzyl-2-pyridinyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;bromomethylbenzene;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167559767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).