tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C64H86B3BrCl2N18O13 — CID 165097743

About tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 165097743) has the molecular formula C64H86B3BrCl2N18O13 and a molecular weight of 1498.75 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

• Compound Name: tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• PubChem CID: 165097743
• Molecular Formula: C64H86B3BrCl2N18O13
• Molecular Weight: 1498.75 g/mol
• Exact Mass: 1496.55
• IUPAC Name: tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• SMILES: CB1OB(C)OB(C)O1.COC(C)c1c(Br)cncc1NC(=O)OC(C)(C)C.COC(C)c1c(C)cncc1N.COC(C)c1c(C)cncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1.COC(C)c1c(C)cncc1NC(=O)OC(C)(C)C.O=C=Nc1cnc(-n2nccn2)c(Cl)c1
• InChI: InChI=1S/C17H18ClN7O2.C14H22N2O3.C13H19BrN2O3.C9H14N2O.C8H4ClN5O.C3H9B3O3/c1-10-7-19-9-14(15(10)11(2)27-3)24-17(26)23-12-6-13(18)16(20-8-12)25-21-4-5-22-25;1-9-7-15-8-11(12(9)10(2)18-6)16-13(17)19-14(3,4)5;1-8(18-5)11-9(14)6-15-7-10(11)16-12(17)19-13(2,3)4;1-6-4-11-5-8(10)9(6)7(2)12-3;9-7-3-6(11-5-15)4-10-8(7)14-12-1-2-13-14;1-4-7-5(2)9-6(3)8-4/h4-9,11H,1-3H3,(H2,23,24,26);7-8,10H,1-6H3,(H,16,17);6-8H,1-5H3,(H,16,17);4-5,7H,10H2,1-3H3;1-4H;1-3H3
• InChIKey: XUHXPZBJYORNDG-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 376.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1498.75
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The IUPAC name of tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 165097743) is tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

What is the SMILES notation for tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The canonical SMILES for tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.COC(C)c1c(Br)cncc1NC(=O)OC(C)(C)C.COC(C)c1c(C)cncc1N.COC(C)c1c(C)cncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1.COC(C)c1c(C)cncc1NC(=O)OC(C)(C)C.O=C=Nc1cnc(-n2nccn2)c(Cl)c1.

What is the InChIKey of tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The InChIKey is XUHXPZBJYORNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7O2.C14H22N2O3.C13H19BrN2O3.C9H14N2O.C8H4ClN5O.C3H9B3O3/c1-10-7-19-9-14(15(10)11(2)27-3)24-17(26)23-12-6-13(18)16(20-8-12)25-21-4-5-22-25;1-9-7-15-8-11(12(9)10(2)18-6)16-13(17)19-14(3,4)5;1-8(18-5)11-9(14)6-15-7-10(11)16-12(17)19-13(2,3)4;1-6-4-11-5-8(10)9(6)7(2)12-3;9-7-3-6(11-5-15)4-10-8(7)14-12-1-2-13-14;1-4-7-5(2)9-6(3)8-4/h4-9,11H,1-3H3,(H2,23,24,26);7-8,10H,1-6H3,(H,16,17);6-8H,1-5H3,(H,16,17);4-5,7H,10H2,1-3H3;1-4H;1-3H3.

What are the key properties of tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 1498.75 g/mol, XLogP of 14.08, 15 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-bromo-4-(1-methoxyethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]carbamate;3-chloro-5-isocyanato-2-(triazol-2-yl)pyridine;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-methyl-3-pyridinyl]urea;4-(1-methoxyethyl)-5-methylpyridin-3-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 165097743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).