6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one

C22H32N2OS — CID 56691069

IUPAC6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one
SMILESCCCCCCCCCCSc1nc(Cc2ccccc2)cc(=O)n1C
InChIInChI=1S/C22H32N2OS/c1-3-4-5-6-7-8-9-13-16-26-22-23-20(18-21(25)24(22)2)17-19-14-11-10-12-15-19/h10-12,14-15,18H,3-9,13,16-17H2,1-2H3
InChIKeyZPDRKMMUIWYVCY-UHFFFAOYSA-N
MW372.58 g/mol
LogP5.60
Rot. Bonds12

About 6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one

6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one (PubChem CID 56691069) has the molecular formula C22H32N2OS and a molecular weight of 372.58 g/mol. Its IUPAC name is 6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one
PubChem CID56691069
Molecular FormulaC22H32N2OS
Molecular Weight372.58 g/mol
Exact Mass372.22
IUPAC Name6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one
SMILESCCCCCCCCCCSc1nc(Cc2ccccc2)cc(=O)n1C
InChIInChI=1S/C22H32N2OS/c1-3-4-5-6-7-8-9-13-16-26-22-23-20(18-21(25)24(22)2)17-19-14-11-10-12-15-19/h10-12,14-15,18H,3-9,13,16-17H2,1-2H3
InChIKeyZPDRKMMUIWYVCY-UHFFFAOYSA-N
XLogP5.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one?
The IUPAC name of 6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one (CID 56691069) is 6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one is CCCCCCCCCCSc1nc(Cc2ccccc2)cc(=O)n1C.
What is the InChIKey of 6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one?
The InChIKey is ZPDRKMMUIWYVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2OS/c1-3-4-5-6-7-8-9-13-16-26-22-23-20(18-21(25)24(22)2)17-19-14-11-10-12-15-19/h10-12,14-15,18H,3-9,13,16-17H2,1-2H3.
What are the key properties of 6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one?
6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one has a molecular weight of 372.58 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one is sourced from PubChem (CID 56691069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).