2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

C26H28BrClN6O2 — CID 136804375

IUPAC2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(c1cccc(Br)c1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C26H28BrClN6O2/c27-20-5-3-4-19(16-20)25(36)33-12-14-34(15-13-33)26-29-21(17-24(35)30-26)18-31-8-10-32(11-9-31)23-7-2-1-6-22(23)28/h1-7,16-17H,8-15,18H2,(H,29,30,35)
InChIKeyDVHUBDPKZVFZNC-UHFFFAOYSA-N
MW571.91 g/mol
LogP3.47
Rot. Bonds5

About 2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 136804375) has the molecular formula C26H28BrClN6O2 and a molecular weight of 571.91 g/mol. Its IUPAC name is 2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID136804375
Molecular FormulaC26H28BrClN6O2
Molecular Weight571.91 g/mol
Exact Mass570.11
IUPAC Name2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(c1cccc(Br)c1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C26H28BrClN6O2/c27-20-5-3-4-19(16-20)25(36)33-12-14-34(15-13-33)26-29-21(17-24(35)30-26)18-31-8-10-32(11-9-31)23-7-2-1-6-22(23)28/h1-7,16-17H,8-15,18H2,(H,29,30,35)
InChIKeyDVHUBDPKZVFZNC-UHFFFAOYSA-N
XLogP3.47
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.91
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933258
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933203
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933178
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933396
N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide
CID 135933451
2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
CID 135933306
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136836735
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136836734
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
CID 135933355
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933372
4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933156

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 136804375) is 2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is O=C(c1cccc(Br)c1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is DVHUBDPKZVFZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClN6O2/c27-20-5-3-4-19(16-20)25(36)33-12-14-34(15-13-33)26-29-21(17-24(35)30-26)18-31-8-10-32(11-9-31)23-7-2-1-6-22(23)28/h1-7,16-17H,8-15,18H2,(H,29,30,35).
What are the key properties of 2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 571.91 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136804375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).