5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C44H60BBrN12O4 — CID 158515082

About 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158515082) has the molecular formula C44H60BBrN12O4 and a molecular weight of 911.76 g/mol. Its IUPAC name is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158515082
• Molecular Formula: C44H60BBrN12O4
• Molecular Weight: 911.76 g/mol
• Exact Mass: 910.41
• IUPAC Name: 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C2=CCOCC2)OC1(C)C.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1.Nc1ncc(N2CCN(c3cccc(C4=CCOCC4)c3)CC2)c(N)n1
• InChI: InChI=1S/C19H24N6O.C14H17BrN6.C11H19BO3/c20-18-17(13-22-19(21)23-18)25-8-6-24(7-9-25)16-3-1-2-15(12-16)14-4-10-26-11-5-14;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-4,12-13H,5-11H2,(H4,20,21,22,23);1-3,8-9H,4-7H2,(H4,16,17,18,19);5H,6-8H2,1-4H3
• InChIKey: HLNKTYQMHCJWQD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 205.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.76
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
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 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158515082) is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CCOCC2)OC1(C)C.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1.Nc1ncc(N2CCN(c3cccc(C4=CCOCC4)c3)CC2)c(N)n1.

What is the InChIKey of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is HLNKTYQMHCJWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.C14H17BrN6.C11H19BO3/c20-18-17(13-22-19(21)23-18)25-8-6-24(7-9-25)16-3-1-2-15(12-16)14-4-10-26-11-5-14;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-4,12-13H,5-11H2,(H4,20,21,22,23);1-3,8-9H,4-7H2,(H4,16,17,18,19);5H,6-8H2,1-4H3.

What are the key properties of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 911.76 g/mol, XLogP of 5.47, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158515082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).