5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid

C31H43BBr2N12O2 — CID 158058254

About 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid

5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid (PubChem CID 158058254) has the molecular formula C31H43BBr2N12O2 and a molecular weight of 786.39 g/mol. Its IUPAC name is 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid.

Molecular Properties

• Compound Name: 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid
• PubChem CID: 158058254
• Molecular Formula: C31H43BBr2N12O2
• Molecular Weight: 786.39 g/mol
• Exact Mass: 784.21
• IUPAC Name: 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid
• SMILES: CB(O)O.Cc1cc(C)cc(N2CCN(c3cnc(N)nc3N)CC2)c1.Nc1ncc(N2CCN(c3cc(Br)cc(Br)c3)CC2)c(N)n1
• InChI: InChI=1S/C16H22N6.C14H16Br2N6.CH5BO2/c1-11-7-12(2)9-13(8-11)21-3-5-22(6-4-21)14-10-19-16(18)20-15(14)17;15-9-5-10(16)7-11(6-9)21-1-3-22(4-2-21)12-8-19-14(18)20-13(12)17;1-2(3)4/h7-10H,3-6H2,1-2H3,(H4,17,18,19,20);5-8H,1-4H2,(H4,17,18,19,20);3-4H,1H3
• InChIKey: FKIIVKHNEKDQDP-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 209.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.39
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	6
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-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid?

The IUPAC name of 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid (CID 158058254) is 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid.

What is the SMILES notation for 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid?

The canonical SMILES for 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid is CB(O)O.Cc1cc(C)cc(N2CCN(c3cnc(N)nc3N)CC2)c1.Nc1ncc(N2CCN(c3cc(Br)cc(Br)c3)CC2)c(N)n1.

What is the InChIKey of 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid?

The InChIKey is FKIIVKHNEKDQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6.C14H16Br2N6.CH5BO2/c1-11-7-12(2)9-13(8-11)21-3-5-22(6-4-21)14-10-19-16(18)20-15(14)17;15-9-5-10(16)7-11(6-9)21-1-3-22(4-2-21)12-8-19-14(18)20-13(12)17;1-2(3)4/h7-10H,3-6H2,1-2H3,(H4,17,18,19,20);5-8H,1-4H2,(H4,17,18,19,20);3-4H,1H3.

What are the key properties of 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid?

5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid has a molecular weight of 786.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methylboronic acid is sourced from PubChem (CID 158058254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).