4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

C21H22N2O2S — CID 135430133

IUPAC4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(C)cc(OCCSc2nc(Cc3ccccc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H22N2O2S/c1-15-10-16(2)12-19(11-15)25-8-9-26-21-22-18(14-20(24)23-21)13-17-6-4-3-5-7-17/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,23,24)
InChIKeyVXBOSDNELWKPMB-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.15
Rot. Bonds7

About 4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135430133) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135430133
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(C)cc(OCCSc2nc(Cc3ccccc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H22N2O2S/c1-15-10-16(2)12-19(11-15)25-8-9-26-21-22-18(14-20(24)23-21)13-17-6-4-3-5-7-17/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,23,24)
InChIKeyVXBOSDNELWKPMB-UHFFFAOYSA-N
XLogP4.15
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
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 4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (CID 135430133) is 4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is Cc1cc(C)cc(OCCSc2nc(Cc3ccccc3)cc(=O)[nH]2)c1.
What is the InChIKey of 4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is VXBOSDNELWKPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15-10-16(2)12-19(11-15)25-8-9-26-21-22-18(14-20(24)23-21)13-17-6-4-3-5-7-17/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,23,24).
What are the key properties of 4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 366.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135430133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).