3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C20H26N4OS — CID 118761100

IUPAC3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1ncnc(N2CCN(C(=O)CCSCc3ccccc3)CC2)c1C
InChIInChI=1S/C20H26N4OS/c1-16-17(2)21-15-22-20(16)24-11-9-23(10-12-24)19(25)8-13-26-14-18-6-4-3-5-7-18/h3-7,15H,8-14H2,1-2H3
InChIKeyGJONXTCFEFPDST-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.07
Rot. Bonds6

About 3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 118761100) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID118761100
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1ncnc(N2CCN(C(=O)CCSCc3ccccc3)CC2)c1C
InChIInChI=1S/C20H26N4OS/c1-16-17(2)21-15-22-20(16)24-11-9-23(10-12-24)19(25)8-13-26-14-18-6-4-3-5-7-18/h3-7,15H,8-14H2,1-2H3
InChIKeyGJONXTCFEFPDST-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 142220575
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one
CID 91797629
3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 90650755
1-[3-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
CID 131936203
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 118766194
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 131891349
(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 125170500
3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 91839545
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one
CID 4086403
2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506462
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 91784190
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 131936248

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 118761100) is 3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1ncnc(N2CCN(C(=O)CCSCc3ccccc3)CC2)c1C.
What is the InChIKey of 3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is GJONXTCFEFPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-16-17(2)21-15-22-20(16)24-11-9-23(10-12-24)19(25)8-13-26-14-18-6-4-3-5-7-18/h3-7,15H,8-14H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 370.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 118761100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).