2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one

C25H28N4O3S — CID 136615941

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(CC(=O)N3CCN(c4cccc(C)c4)CC3)cc(=O)[nH]2)c1
InChIInChI=1S/C25H28N4O3S/c1-18-5-3-7-21(13-18)28-9-11-29(12-10-28)24(31)16-20-15-23(30)27-25(26-20)33-17-19-6-4-8-22(14-19)32-2/h3-8,13-15H,9-12,16-17H2,1-2H3,(H,26,27,30)
InChIKeyOIIPSLMTBWJLBF-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.27
Rot. Bonds7

About 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one

2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one (PubChem CID 136615941) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
PubChem CID136615941
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(CC(=O)N3CCN(c4cccc(C)c4)CC3)cc(=O)[nH]2)c1
InChIInChI=1S/C25H28N4O3S/c1-18-5-3-7-21(13-18)28-9-11-29(12-10-28)24(31)16-20-15-23(30)27-25(26-20)33-17-19-6-4-8-22(14-19)32-2/h3-8,13-15H,9-12,16-17H2,1-2H3,(H,26,27,30)
InChIKeyOIIPSLMTBWJLBF-UHFFFAOYSA-N
XLogP3.27
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136615945
2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 136615618
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136616357
N-(2,4-dimethylphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615921
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one
CID 135952713
N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 135952709
N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890
methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
CID 135952622
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615948
N-(2,5-dimethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615861

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one (CID 136615941) is 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one is COc1cccc(CSc2nc(CC(=O)N3CCN(c4cccc(C)c4)CC3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
The InChIKey is OIIPSLMTBWJLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-18-5-3-7-21(13-18)28-9-11-29(12-10-28)24(31)16-20-15-23(30)27-25(26-20)33-17-19-6-4-8-22(14-19)32-2/h3-8,13-15H,9-12,16-17H2,1-2H3,(H,26,27,30).
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one has a molecular weight of 464.59 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136615941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).