tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C48H66B2BrClN10O8 — CID 159648471

About tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-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 159648471) has the molecular formula C48H66B2BrClN10O8 and a molecular weight of 1048.10 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-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 Name: tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-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: 159648471
• Molecular Formula: C48H66B2BrClN10O8
• Molecular Weight: 1048.10 g/mol
• Exact Mass: 1046.41
• IUPAC Name: tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN(Cc1cc(-c2ccnc(N)n2)ccc1C#N)C(=O)OC(C)(C)C.CN(Cc1cc(Br)ccc1C#N)C(=O)OC(C)(C)C.Nc1nccc(Cl)n1
• InChI: InChI=1S/C18H21N5O2.C14H17BrN2O2.C12H24B2O4.C4H4ClN3/c1-18(2,3)25-17(24)23(4)11-14-9-12(5-6-13(14)10-19)15-7-8-21-16(20)22-15;1-14(2,3)19-13(18)17(4)9-11-7-12(15)6-5-10(11)8-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-3-1-2-7-4(6)8-3/h5-9H,11H2,1-4H3,(H2,20,21,22);5-7H,9H2,1-4H3;1-8H3;1-2H,(H2,6,7,8)
• InChIKey: MRGJQBZBBQOBQE-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 247.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.10
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-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 tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159648471) is tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-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 tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-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 tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN(Cc1cc(-c2ccnc(N)n2)ccc1C#N)C(=O)OC(C)(C)C.CN(Cc1cc(Br)ccc1C#N)C(=O)OC(C)(C)C.Nc1nccc(Cl)n1.

What is the InChIKey of tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-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 MRGJQBZBBQOBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2.C14H17BrN2O2.C12H24B2O4.C4H4ClN3/c1-18(2,3)25-17(24)23(4)11-14-9-12(5-6-13(14)10-19)15-7-8-21-16(20)22-15;1-14(2,3)19-13(18)17(4)9-11-7-12(15)6-5-10(11)8-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-3-1-2-7-4(6)8-3/h5-9H,11H2,1-4H3,(H2,20,21,22);5-7H,9H2,1-4H3;1-8H3;1-2H,(H2,6,7,8).

What are the key properties of tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-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 1048.10 g/mol, XLogP of 9.61, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-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 159648471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).