2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one

C23H24N4O2S — CID 136615618

IUPAC2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2)n1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H24N4O2S/c28-21-15-19(24-23(25-21)30-17-18-7-3-1-4-8-18)16-22(29)27-13-11-26(12-14-27)20-9-5-2-6-10-20/h1-10,15H,11-14,16-17H2,(H,24,25,28)
InChIKeyMKFZEIUYUMETNG-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.95
Rot. Bonds6

About 2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one

2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one (PubChem CID 136615618) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
PubChem CID136615618
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2)n1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H24N4O2S/c28-21-15-19(24-23(25-21)30-17-18-7-3-1-4-8-18)16-22(29)27-13-11-26(12-14-27)20-9-5-2-6-10-20/h1-10,15H,11-14,16-17H2,(H,24,25,28)
InChIKeyMKFZEIUYUMETNG-UHFFFAOYSA-N
XLogP2.95
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
CID 135952622
2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136615941
2-[6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]-N-(2-phenylethyl)acetamide
CID 136617301
2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one
CID 135952713
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136615945
2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135403625
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660
6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidine-2,4-dione
CID 110700033
4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933156
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688
(E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide
CID 135541993

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one (CID 136615618) is 2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one is O=C(Cc1cc(=O)[nH]c(SCc2ccccc2)n1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one?
The InChIKey is MKFZEIUYUMETNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-21-15-19(24-23(25-21)30-17-18-7-3-1-4-8-18)16-22(29)27-13-11-26(12-14-27)20-9-5-2-6-10-20/h1-10,15H,11-14,16-17H2,(H,24,25,28).
What are the key properties of 2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one has a molecular weight of 420.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136615618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).