azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid

C61H66B2Cl6N12O16 — CID 159190324

About azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid

azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid (PubChem CID 159190324) has the molecular formula C61H66B2Cl6N12O16 and a molecular weight of 1457.61 g/mol. Its IUPAC name is azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid.

Molecular Properties

• Compound Name: azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid
• PubChem CID: 159190324
• Molecular Formula: C61H66B2Cl6N12O16
• Molecular Weight: 1457.61 g/mol
• Exact Mass: 1454.30
• IUPAC Name: azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CO.N.NC(=O)c1cnc(Cl)nc1-c1ccc(Oc2ccccc2)cc1.NC(=O)c1cnc(Cl)nc1Cl.O=C(Cl)c1cnc(Cl)nc1Cl.O=C(O)c1c[nH]c(=O)[nH]c1=O.OB(O)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C17H12ClN3O2.C16H28BNO4.C12H11BO3.C5HCl3N2O.C5H3Cl2N3O.C5H4N2O4.CH4O.H3N/c18-17-20-10-14(16(19)22)15(21-17)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;6-3-2(4(7)11)1-9-5(8)10-3;6-3-2(4(8)11)1-9-5(7)10-3;8-3-2(4(9)10)1-6-5(11)7-3;1-2;/h1-10H,(H2,19,22);8H,9-11H2,1-7H3;1-9,14-15H;1H;1H,(H2,8,11);1H,(H,9,10)(H2,6,7,8,11);2H,1H3;1H3
• InChIKey: JFXQSJMUBRUUOZ-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 445.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1457.61
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid?

The IUPAC name of azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid (CID 159190324) is azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid.

What is the SMILES notation for azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid?

The canonical SMILES for azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CO.N.NC(=O)c1cnc(Cl)nc1-c1ccc(Oc2ccccc2)cc1.NC(=O)c1cnc(Cl)nc1Cl.O=C(Cl)c1cnc(Cl)nc1Cl.O=C(O)c1c[nH]c(=O)[nH]c1=O.OB(O)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid?

The InChIKey is JFXQSJMUBRUUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2.C16H28BNO4.C12H11BO3.C5HCl3N2O.C5H3Cl2N3O.C5H4N2O4.CH4O.H3N/c18-17-20-10-14(16(19)22)15(21-17)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;6-3-2(4(7)11)1-9-5(8)10-3;6-3-2(4(8)11)1-9-5(7)10-3;8-3-2(4(9)10)1-6-5(11)7-3;1-2;/h1-10H,(H2,19,22);8H,9-11H2,1-7H3;1-9,14-15H;1H;1H,(H2,8,11);1H,(H,9,10)(H2,6,7,8,11);2H,1H3;1H3.

What are the key properties of azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid?

azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid has a molecular weight of 1457.61 g/mol, XLogP of 9.61, 11 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for azane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methanol;(4-phenoxyphenyl)boronic acid is sourced from PubChem (CID 159190324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).