5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

C35H50BBrN12O2 — CID 162218670

About 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 162218670) has the molecular formula C35H50BBrN12O2 and a molecular weight of 761.58 g/mol. Its IUPAC name is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
• PubChem CID: 162218670
• Molecular Formula: C35H50BBrN12O2
• Molecular Weight: 761.58 g/mol
• Exact Mass: 760.35
• IUPAC Name: 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
• SMILES: C.CC1(C)OB(c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)OC1(C)C.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1
• InChI: InChI=1S/C20H29BN6O2.C14H17BrN6.CH4/c1-19(2)20(3,4)29-21(28-19)14-6-5-7-15(12-14)26-8-10-27(11-9-26)16-13-24-18(23)25-17(16)22;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;/h5-7,12-13H,8-11H2,1-4H3,(H4,22,23,24,25);1-3,8-9H,4-7H2,(H4,16,17,18,19);1H4
• InChIKey: ZTVBNRIIKMXKCA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 187.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 162218670) is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is C.CC1(C)OB(c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)OC1(C)C.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1.

What is the InChIKey of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?

The InChIKey is ZTVBNRIIKMXKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN6O2.C14H17BrN6.CH4/c1-19(2)20(3,4)29-21(28-19)14-6-5-7-15(12-14)26-8-10-27(11-9-26)16-13-24-18(23)25-17(16)22;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;/h5-7,12-13H,8-11H2,1-4H3,(H4,22,23,24,25);1-3,8-9H,4-7H2,(H4,16,17,18,19);1H4.

What are the key properties of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?

5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 761.58 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162218670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).