4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C57H52BBrF3N13O5 — CID 167540953

About 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167540953) has the molecular formula C57H52BBrF3N13O5 and a molecular weight of 1146.84 g/mol. Its IUPAC name is 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 167540953
• Molecular Formula: C57H52BBrF3N13O5
• Molecular Weight: 1146.84 g/mol
• Exact Mass: 1145.34
• IUPAC Name: 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1nccc(C(=O)O)n1.[C-]#[N+]c1cc(CBr)ccc1F.[C-]#[N+]c1cc(Cc2ccc(N)nc2)ccc1F.[C-]#[N+]c1cc(Cc2ccc(NC(=O)c3ccnc(C)n3)nc2)ccc1F
• InChI: InChI=1S/C19H14FN5O.C13H10FN3.C11H17BN2O2.C8H5BrFN.C6H6N2O2/c1-12-22-8-7-16(24-12)19(26)25-18-6-4-14(11-23-18)9-13-3-5-15(20)17(10-13)21-2;1-16-12-7-9(2-4-11(12)14)6-10-3-5-13(15)17-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-11-8-4-6(5-9)2-3-7(8)10;1-4-7-3-2-5(8-4)6(9)10/h3-8,10-11H,9H2,1H3,(H,23,25,26);2-5,7-8H,6H2,(H2,15,17);5-7H,1-4H3,(H2,13,14);2-4H,5H2;2-3H,1H3,(H,9,10)
• InChIKey: BEKLOHGMIFBWSV-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 240.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.84
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167540953) is 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1nccc(C(=O)O)n1.[C-]#[N+]c1cc(CBr)ccc1F.[C-]#[N+]c1cc(Cc2ccc(N)nc2)ccc1F.[C-]#[N+]c1cc(Cc2ccc(NC(=O)c3ccnc(C)n3)nc2)ccc1F.

What is the InChIKey of 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is BEKLOHGMIFBWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O.C13H10FN3.C11H17BN2O2.C8H5BrFN.C6H6N2O2/c1-12-22-8-7-16(24-12)19(26)25-18-6-4-14(11-23-18)9-13-3-5-15(20)17(10-13)21-2;1-16-12-7-9(2-4-11(12)14)6-10-3-5-13(15)17-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-11-8-4-6(5-9)2-3-7(8)10;1-4-7-3-2-5(8-4)6(9)10/h3-8,10-11H,9H2,1H3,(H,23,25,26);2-5,7-8H,6H2,(H2,15,17);5-7H,1-4H3,(H2,13,14);2-4H,5H2;2-3H,1H3,(H,9,10).

What are the key properties of 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1146.84 g/mol, XLogP of 11.38, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167540953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).