5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C31H41BBrN5O4 — CID 123160463

IUPAC5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCN1CCN(C)C(c2ccc(Cc3nc(Br)cn(C)c3=O)cc2)C1=O.Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H21BrN4O2.C13H20BNO2/c1-21-8-9-22(2)18(25)16(21)13-6-4-12(5-7-13)10-14-17(24)23(3)11-15(19)20-14;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h4-7,11,16H,8-10H2,1-3H3;6-8H,15H2,1-5H3
InChIKeyLBJAHLSYKYCGJZ-UHFFFAOYSA-N
MW638.42 g/mol
LogP3.45
Rot. Bonds4

About 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 123160463) has the molecular formula C31H41BBrN5O4 and a molecular weight of 638.42 g/mol. Its IUPAC name is 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID123160463
Molecular FormulaC31H41BBrN5O4
Molecular Weight638.42 g/mol
Exact Mass637.24
IUPAC Name5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCN1CCN(C)C(c2ccc(Cc3nc(Br)cn(C)c3=O)cc2)C1=O.Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H21BrN4O2.C13H20BNO2/c1-21-8-9-22(2)18(25)16(21)13-6-4-12(5-7-13)10-14-17(24)23(3)11-15(19)20-14;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h4-7,11,16H,8-10H2,1-3H3;6-8H,15H2,1-5H3
InChIKeyLBJAHLSYKYCGJZ-UHFFFAOYSA-N
XLogP3.45
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline 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

3-[[4-(4-Ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one
CID 58180654
5-(3-Amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
CID 58180657

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 123160463) is 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CN1CCN(C)C(c2ccc(Cc3nc(Br)cn(C)c3=O)cc2)C1=O.Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is LBJAHLSYKYCGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2.C13H20BNO2/c1-21-8-9-22(2)18(25)16(21)13-6-4-12(5-7-13)10-14-17(24)23(3)11-15(19)20-14;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h4-7,11,16H,8-10H2,1-3H3;6-8H,15H2,1-5H3.
What are the key properties of 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 638.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 123160463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).