1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one

C32H36BBrN6O6 — CID 159250556

IUPAC1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one
SMILESCOc1ncc(-c2cccc(N3CCC(=O)CC3)c2)cn1.COc1ncc(B(O)O)cn1.O=C1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C16H17N3O2.C11H12BrNO.C5H7BN2O3/c1-21-16-17-10-13(11-18-16)12-3-2-4-14(9-12)19-7-5-15(20)6-8-19;12-9-2-1-3-10(8-9)13-6-4-11(14)5-7-13;1-11-5-7-2-4(3-8-5)6(9)10/h2-4,9-11H,5-8H2,1H3;1-3,8H,4-7H2;2-3,9-10H,1H3
InChIKeyKVFYCFDVYIYMDJ-UHFFFAOYSA-N
MW691.39 g/mol
LogP3.10
Rot. Bonds6

About 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one

1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one (PubChem CID 159250556) has the molecular formula C32H36BBrN6O6 and a molecular weight of 691.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one.

Molecular Properties

Compound Name1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one
PubChem CID159250556
Molecular FormulaC32H36BBrN6O6
Molecular Weight691.39 g/mol
Exact Mass690.20
IUPAC Name1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one
SMILESCOc1ncc(-c2cccc(N3CCC(=O)CC3)c2)cn1.COc1ncc(B(O)O)cn1.O=C1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C16H17N3O2.C11H12BrNO.C5H7BN2O3/c1-21-16-17-10-13(11-18-16)12-3-2-4-14(9-12)19-7-5-15(20)6-8-19;12-9-2-1-3-10(8-9)13-6-4-11(14)5-7-13;1-11-5-7-2-4(3-8-5)6(9)10/h2-4,9-11H,5-8H2,1H3;1-3,8H,4-7H2;2-3,9-10H,1H3
InChIKeyKVFYCFDVYIYMDJ-UHFFFAOYSA-N
XLogP3.10
TPSA151.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-bromopyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine;2-methoxy-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]pyrimidine
CID 161523268
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one?
The IUPAC name of 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one (CID 159250556) is 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one.
What is the SMILES notation for 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one?
The canonical SMILES for 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one is COc1ncc(-c2cccc(N3CCC(=O)CC3)c2)cn1.COc1ncc(B(O)O)cn1.O=C1CCN(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one?
The InChIKey is KVFYCFDVYIYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.C11H12BrNO.C5H7BN2O3/c1-21-16-17-10-13(11-18-16)12-3-2-4-14(9-12)19-7-5-15(20)6-8-19;12-9-2-1-3-10(8-9)13-6-4-11(14)5-7-13;1-11-5-7-2-4(3-8-5)6(9)10/h2-4,9-11H,5-8H2,1H3;1-3,8H,4-7H2;2-3,9-10H,1H3.
What are the key properties of 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one?
1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one has a molecular weight of 691.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)piperidin-4-one;(2-methoxypyrimidin-5-yl)boronic acid;1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-one is sourced from PubChem (CID 159250556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).