4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one

C21H22N2OS — CID 135924224

IUPAC4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2)nc(SCCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H22N2OS/c1-16-19(15-18-11-6-3-7-12-18)22-21(23-20(16)24)25-14-8-13-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3,(H,22,23,24)
InChIKeyARCADXDABKAHPL-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.39
Rot. Bonds7

About 4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one

4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135924224) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135924224
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2)nc(SCCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H22N2OS/c1-16-19(15-18-11-6-3-7-12-18)22-21(23-20(16)24)25-14-8-13-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3,(H,22,23,24)
InChIKeyARCADXDABKAHPL-UHFFFAOYSA-N
XLogP4.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one (CID 135924224) is 4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one is Cc1c(Cc2ccccc2)nc(SCCCc2ccccc2)[nH]c1=O.
What is the InChIKey of 4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is ARCADXDABKAHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-16-19(15-18-11-6-3-7-12-18)22-21(23-20(16)24)25-14-8-13-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3,(H,22,23,24).
What are the key properties of 4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 350.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135924224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).