5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C21H22N2O3S — CID 135435941

IUPAC5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(OCCSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H22N2O3S/c1-15-19(14-16-6-4-3-5-7-16)20(24)23-21(22-15)27-13-12-26-18-10-8-17(25-2)9-11-18/h3-11H,12-14H2,1-2H3,(H,22,23,24)
InChIKeyPHMCKHGUEUDMSE-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.85
Rot. Bonds8

About 5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one

5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135435941) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135435941
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(OCCSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H22N2O3S/c1-15-19(14-16-6-4-3-5-7-16)20(24)23-21(22-15)27-13-12-26-18-10-8-17(25-2)9-11-18/h3-11H,12-14H2,1-2H3,(H,22,23,24)
InChIKeyPHMCKHGUEUDMSE-UHFFFAOYSA-N
XLogP3.85
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135435941) is 5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one is COc1ccc(OCCSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is PHMCKHGUEUDMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15-19(14-16-6-4-3-5-7-16)20(24)23-21(22-15)27-13-12-26-18-10-8-17(25-2)9-11-18/h3-11H,12-14H2,1-2H3,(H,22,23,24).
What are the key properties of 5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 382.49 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135435941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).