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

C25H29ClN6O2S — CID 135933258

IUPAC4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=C(Cc1cccs1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C25H29ClN6O2S/c26-21-5-1-2-6-22(21)30-9-7-29(8-10-30)18-19-16-23(33)28-25(27-19)32-13-11-31(12-14-32)24(34)17-20-4-3-15-35-20/h1-6,15-16H,7-14,17-18H2,(H,27,28,33)
InChIKeyNCCSKJWXCAFGSM-UHFFFAOYSA-N
MW513.07 g/mol
LogP2.70
Rot. Bonds6

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

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135933258) has the molecular formula C25H29ClN6O2S and a molecular weight of 513.07 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID135933258
Molecular FormulaC25H29ClN6O2S
Molecular Weight513.07 g/mol
Exact Mass512.18
IUPAC Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=C(Cc1cccs1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C25H29ClN6O2S/c26-21-5-1-2-6-22(21)30-9-7-29(8-10-30)18-19-16-23(33)28-25(27-19)32-13-11-31(12-14-32)24(34)17-20-4-3-15-35-20/h1-6,15-16H,7-14,17-18H2,(H,27,28,33)
InChIKeyNCCSKJWXCAFGSM-UHFFFAOYSA-N
XLogP2.70
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.07
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136804375
N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide
CID 135933451
4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933156
2-(2-chlorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709213
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-(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
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate
CID 113078375
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933282
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933336

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 135933258) is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one is O=C(Cc1cccs1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is NCCSKJWXCAFGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2S/c26-21-5-1-2-6-22(21)30-9-7-29(8-10-30)18-19-16-23(33)28-25(27-19)32-13-11-31(12-14-32)24(34)17-20-4-3-15-35-20/h1-6,15-16H,7-14,17-18H2,(H,27,28,33).
What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one?
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 513.07 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).