4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one

C25H29BrN4O3 — CID 167440217

IUPAC4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one
SMILESO=c1nc(-c2ccc(Br)cc2)cc(-c2ccc(CN3CCN(CCOCCO)CC3)cc2)[nH]1
InChIInChI=1S/C25H29BrN4O3/c26-22-7-5-21(6-8-22)24-17-23(27-25(32)28-24)20-3-1-19(2-4-20)18-30-11-9-29(10-12-30)13-15-33-16-14-31/h1-8,17,31H,9-16,18H2,(H,27,28,32)
InChIKeyFPWCNQPPSJJMEY-UHFFFAOYSA-N
MW513.44 g/mol
LogP2.99
Rot. Bonds9

About 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one

4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one (PubChem CID 167440217) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one
PubChem CID167440217
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Name4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one
SMILESO=c1nc(-c2ccc(Br)cc2)cc(-c2ccc(CN3CCN(CCOCCO)CC3)cc2)[nH]1
InChIInChI=1S/C25H29BrN4O3/c26-22-7-5-21(6-8-22)24-17-23(27-25(32)28-24)20-3-1-19(2-4-20)18-30-11-9-29(10-12-30)13-15-33-16-14-31/h1-8,17,31H,9-16,18H2,(H,27,28,32)
InChIKeyFPWCNQPPSJJMEY-UHFFFAOYSA-N
XLogP2.99
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one?
The IUPAC name of 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one (CID 167440217) is 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one?
The canonical SMILES for 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one is O=c1nc(-c2ccc(Br)cc2)cc(-c2ccc(CN3CCN(CCOCCO)CC3)cc2)[nH]1.
What is the InChIKey of 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one?
The InChIKey is FPWCNQPPSJJMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c26-22-7-5-21(6-8-22)24-17-23(27-25(32)28-24)20-3-1-19(2-4-20)18-30-11-9-29(10-12-30)13-15-33-16-14-31/h1-8,17,31H,9-16,18H2,(H,27,28,32).
What are the key properties of 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one?
4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one has a molecular weight of 513.44 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-[4-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 167440217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).