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

C32H47BBr2N12O2 — CID 162041679

IUPAC5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;methylboronic acid
SMILESC.CB(O)O.Cc1cc(C)cc(N2CCN(c3cnc(N)nc3N)CC2)c1.Nc1ncc(N2CCN(c3cc(Br)cc(Br)c3)CC2)c(N)n1
InChIInChI=1S/C16H22N6.C14H16Br2N6.CH5BO2.CH4/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;1H4
InChIKeyYXIZUXSGTONCAT-UHFFFAOYSA-N
MW802.43 g/mol
LogP3.80
Rot. Bonds4

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;methane;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;methane;methylboronic acid (PubChem CID 162041679) has the molecular formula C32H47BBr2N12O2 and a molecular weight of 802.43 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;methane;methylboronic acid.

Molecular Properties

Compound Name5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;methylboronic acid
PubChem CID162041679
Molecular FormulaC32H47BBr2N12O2
Molecular Weight802.43 g/mol
Exact Mass800.24
IUPAC Name5-[4-(3,5-dibromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3,5-dimethylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;methylboronic acid
SMILESC.CB(O)O.Cc1cc(C)cc(N2CCN(c3cnc(N)nc3N)CC2)c1.Nc1ncc(N2CCN(c3cc(Br)cc(Br)c3)CC2)c(N)n1
InChIInChI=1S/C16H22N6.C14H16Br2N6.CH5BO2.CH4/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;1H4
InChIKeyYXIZUXSGTONCAT-UHFFFAOYSA-N
XLogP3.80
TPSA209.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.43
LogP ≤ 53.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

5-[4-(3-Bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 157742238
3-Bromoaniline;3-pyrimidin-5-ylaniline;pyrimidin-5-ylboronic acid
CID 157823683
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
5-[4-(3-Bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane
CID 158153790
(6-Amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 159174629
1-(3-Bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one
CID 159250556
5-[4-(3-Bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 159770452
5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine
CID 161022481
5-[4-(3-Bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane
CID 161369141
5-[4-(3-Bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 162213491
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

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;methane;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;methane;methylboronic acid (CID 162041679) 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;methane;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;methane;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;methane;methylboronic acid is C.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;methane;methylboronic acid?
The InChIKey is YXIZUXSGTONCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6.C14H16Br2N6.CH5BO2.CH4/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;1H4.
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;methane;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;methane;methylboronic acid has a molecular weight of 802.43 g/mol, XLogP of 3.80, 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;methane;methylboronic acid is sourced from PubChem (CID 162041679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).