4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one

C27H32N6O2S — CID 135933156

IUPAC4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=C(CSc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C27H32N6O2S/c34-25-19-22(20-30-11-13-31(14-12-30)23-7-3-1-4-8-23)28-27(29-25)33-17-15-32(16-18-33)26(35)21-36-24-9-5-2-6-10-24/h1-10,19H,11-18,20-21H2,(H,28,29,34)
InChIKeyFXGKSQLDTFNHLX-UHFFFAOYSA-N
MW504.66 g/mol
LogP2.53
Rot. Bonds7

About 4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one

4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135933156) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID135933156
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=C(CSc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C27H32N6O2S/c34-25-19-22(20-30-11-13-31(14-12-30)23-7-3-1-4-8-23)28-27(29-25)33-17-15-32(16-18-33)26(35)21-36-24-9-5-2-6-10-24/h1-10,19H,11-18,20-21H2,(H,28,29,34)
InChIKeyFXGKSQLDTFNHLX-UHFFFAOYSA-N
XLogP2.53
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933282
2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
CID 135933306
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933432
2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933349
2-(4-phenylpiperazin-1-yl)-4-propyl-1H-pyrimidin-6-one
CID 135456330
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-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933336
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933258
2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 136615618
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
6-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-2-one
CID 7178070

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 135933156) is 4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one is O=C(CSc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is FXGKSQLDTFNHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S/c34-25-19-22(20-30-11-13-31(14-12-30)23-7-3-1-4-8-23)28-27(29-25)33-17-15-32(16-18-33)26(35)21-36-24-9-5-2-6-10-24/h1-10,19H,11-18,20-21H2,(H,28,29,34).
What are the key properties of 4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one?
4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 504.66 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).